Mrv1652306232000432D
10 10 0 0 0 0 999 V2000
-2.0087 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 -1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 -2.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 -2.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -0.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
1 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 7 1 0 0 0 0
M END
> <DATABASE_ID>
LMDB00136
> <DATABASE_NAME>
LMDB
> <SMILES>
NCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
> <INCHI_KEY>
DZGWFCGJZKJUFP-UHFFFAOYSA-N
> <FORMULA>
C8H11NO
> <MOLECULAR_WEIGHT>
137.179
> <EXACT_MASS>
137.084063979
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
15.332804080654203
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(2-aminoethyl)phenol
> <ALOGPS_LOGP>
-0.14
> <JCHEM_LOGP>
0.6797131598312175
> <ALOGPS_LOGS>
-1.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419
> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815
> <JCHEM_POLAR_SURFACE_AREA>
46.25
> <JCHEM_REFRACTIVITY>
41.267300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tyramine
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00136
> <GENERIC_NAME>
Tyramine
$$$$