Molecule
ID:94472
General Information
Molecular Formula
C₇H₆ClFN₂O
Molecular Mass
188.5867432
Exact Mass
188.01526872
Charge
0
InChI
InChI=1S/C7H6ClFN2O/c8-4-2-1-3-5(9)6(4)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
YHTPNSHKWKSATG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1c(F)cccc1Cl
Isomeric Smiles
N(C(=O)c1c(cccc1F)Cl)N
Calculated Properties
JChem
Acid pKa
11.544414
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2735626
LogD (pH = 7.4)
1.2741215
Log P
1.274157
Molar Refractivity
44.6417
Polarizability
16.292618
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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