Molecule

ID:37427

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H11ClN2O/c1-3-12-6-8(7(2)11-12)4-5-9(10)13/h4-6H,3H2,1-2H3/b5-4+
InChIKey
HMKNCHZYAVOJMK-SNAWJCMRSA-N
Canonic Smiles
Cc1nn(cc1/C=C/C(=O)Cl)CC
Isomeric Smiles
n1(cc(c(n1)C)/C=C/C(=O)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5848591
LogD (pH = 7.4)
1.5854466
Log P
1.5854541
Molar Refractivity
65.1619
Polarizability
19.81301
Polar Surface Area
34.89
Rotatable Bonds
3
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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