Mrv0541 02241205452D          

 19 18  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3622

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(=O)N(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

> <INCHI_KEY>
BACYUWVYYTXETD-UHFFFAOYSA-N

> <FORMULA>
C15H29NO3

> <MOLECULAR_WEIGHT>
271.3957

> <EXACT_MASS>
271.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11615049129472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N-methyldodecanamido)acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5967009436666677

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124377820021252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7584015200535718

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
76.37979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gardol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3622

> <NAME>
Lauroyl sarcosine

> <CAS>
97-78-9

> <SYNONYMS>
(Dodecanoyl(methyl)amino)acetic acid; Hamposyl l; Lauroylsarcosine; Maprosyl l; N-dodecanoyl-n-methylglycine; N-lauroyl sarcosinate; N-lauroyl-n-methylaminoacetic acid; n-lauroyl-Sarcosine; N-lauroyl-Sarcosine (8CI); N-lauroylsarcosine; N-lauroylsarcosine sodium salt solution; N-laurylsarcosine; N-Methyl-N-(1-oxododecyl) glycine; N-methyl-N-(1-oxododecyl)-Glycine; Sarcosyl l; Sarkosyl; Sarkosyl l

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Lachrymator; Household Toxin; Natural Compound

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