Mrv2104 01192408152D
16 17 0 0 0 0 999 V2000
-4.2080 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 -0.8221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -2.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 0.4987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7320 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -2.0596 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 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
9 15 1 0 0 0 0
2 16 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332388
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)NCCC1=CNC2=C1C(F)=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O/c1-8(16)14-6-5-9-7-15-11-4-2-3-10(13)12(9)11/h2-4,7,15H,5-6H2,1H3,(H,14,16)
> <INCHI_KEY>
KHCZVJCFMRLIFD-UHFFFAOYSA-N
> <FORMULA>
C12H13FN2O
> <MOLECULAR_WEIGHT>
220.247
> <EXACT_MASS>
220.10119121
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
22.69199601386169
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[2-(4-fluoro-1H-indol-3-yl)ethyl]acetamide
> <JCHEM_LOGP>
1.4479859893333336
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.095348495058644
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.437037829098646
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688558162888915
> <JCHEM_POLAR_SURFACE_AREA>
44.89
> <JCHEM_REFRACTIVITY>
60.03310000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-fluoro-1H-indol-3-yl)ethyl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$