Molecule

ID:37422

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O
Molecular Mass
184.62286
Exact Mass
184.0403406
Charge
0
InChI
InChI=1S/C8H9ClN2O/c1-6-7(3-4-8(9)12)5-10-11(6)2/h3-5H,1-2H3/b4-3+
InChIKey
UNNAUDMHIBLSKB-ONEGZZNKSA-N
Canonic Smiles
Cc1c(/C=C/C(=O)Cl)cnn1C
Isomeric Smiles
n1(c(c(cn1)/C=C/C(=O)Cl)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2966377
LogD (pH = 7.4)
1.2968348
Log P
1.2968373
Molar Refractivity
60.9715
Polarizability
17.984043
Polar Surface Area
34.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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