2886-59-1.mol
  Mrv0541 07221312512D          

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    0.6744   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0996    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3976   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.8320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM043841

> <DATABASE_NAME>
chemdb

> <SMILES>
FC1=CC=CC=C1C1=NCC(=O)NC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

> <INCHI_KEY>
UVCOILFBWYKHHB-UHFFFAOYSA-N

> <FORMULA>
C15H10ClFN2O

> <MOLECULAR_WEIGHT>
288.704

> <EXACT_MASS>
288.046568864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.04379314655911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.354722435

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28803165863172

> <JCHEM_PKA_STRONGEST_BASIC>
1.8018654965838325

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
76.9124

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norfludiazepam

> <CAS>
2886-65-9

$$$$