Mrv1533004241519262D
12 12 0 0 0 0 999 V2000
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
3 10 1 0 0 0 0
2 11 1 0 0 0 0
11 12 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
HMDB0341445
> <DATABASE_NAME>
hmdb
> <SMILES>
C[NH2+]C(C)C(O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1
> <INCHI_KEY>
KWGRBVOPPLSCSI-UHFFFAOYSA-O
> <FORMULA>
C10H16NO
> <MOLECULAR_WEIGHT>
166.243
> <EXACT_MASS>
166.122640559
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.208321107760298
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1-hydroxy-1-phenylpropan-2-yl)(methyl)azanium
> <ALOGPS_LOGP>
-0.88
> <JCHEM_LOGP>
1.3178347283333334
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283
> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327
> <JCHEM_POLAR_SURFACE_AREA>
36.84
> <JCHEM_REFRACTIVITY>
61.1022
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(-)-ephedrinium
> <JCHEM_VEBER_RULE>
1
$$$$