Mrv0541 09071422382D          

 13 12  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  3  0  0  0  0
 10  5  1  0  0  0  0
  7 10  1  6  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4631

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](NCCC#N)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
RXNXODTWPQTIHO-ZETCQYMHSA-N

> <FORMULA>
C8H14N2O2

> <MOLECULAR_WEIGHT>
170.209

> <EXACT_MASS>
170.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.01014815275066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2-cyanoethyl)amino]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.9569688304335804

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.434048127077157

> <JCHEM_PKA_STRONGEST_BASIC>
8.417431611822975

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
44.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-cyanoethyl)amino]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4631

> <NAME>
N-(2-Cyanoethyl)valine

> <CAS>
51078-49-0

> <TYPES>
Organic Compound; Amine; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

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