Mrv1652306031608292D          

 11 10  0  0  1  0            999 V2000
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    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    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
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  3  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  1  0  0  0
  7 11  1  1  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
CHEM044693

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](O)(CC#N)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O/c1-9(2,3)6-7(10)4-5-8/h7,10H,4,6H2,1-3H3/q+1/t7-/m1/s1

> <INCHI_KEY>
NZDSGBWRZXBCRU-SSDOTTSWSA-N

> <FORMULA>
C7H15N2O

> <MOLECULAR_WEIGHT>
143.209

> <EXACT_MASS>
143.117889531

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.102685263789116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-cyano-2-hydroxypropyl]trimethylazanium

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-4.8295571814717455

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.798608254184323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7616887496197764

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
51.6275

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-3-cyano-2-hydroxypropyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R)-3-cyano-2-hydroxy-N,N,N-trimethylpropan-1-aminium

> <CAS>
2788-28-5

$$$$