Molecule

ID:5453

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂
Molecular Mass
197.61832
Exact Mass
197.02435618
Charge
0
InChI
InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
InChIKey
YPYUWBDOEMPXSK-ZZXKWVIFSA-N
Canonic Smiles
ONC(=O)/C=C/c1ccc(cc1)Cl
Isomeric Smiles
O=C(NO)/C=C/c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
9.555551
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9299686
LogD (pH = 7.4)
1.9269991
Log P
1.9300066
Molar Refractivity
51.4515
Polarizability
19.40322
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.65
LOG S
-3.01
Solubility (Water)
1.95e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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