Mrv0541 02241205452D          

 21 20  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3621

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21/h3-15H2,1-2H3,(H,20,21)

> <INCHI_KEY>
NGOZDSMNMIRDFP-UHFFFAOYSA-N

> <FORMULA>
C17H33NO3

> <MOLECULAR_WEIGHT>
299.4488

> <EXACT_MASS>
299.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.41670045089633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.485838273666666

> <ALOGPS_LOGS>
-5.00

> <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>
85.58179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(N-methyltetradecanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3621

> <NAME>
Cocoyl sarcosine

> <CAS>
783292-49-9

> <SYNONYMS>
Cocobetaine; N-(Coconut oil acyl) sarcosine; N-Cocoyl sarcosine; N-Cocoyl-N-methyl glycine; N-Methyl-N-(1-oxococonut alkyl) glycine

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

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