Molecule

ID:30161

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c1-5-2-3-9-7(10-5)11-6(12)4-8/h2-3H,4H2,1H3,(H,9,10,11,12)
InChIKey
CAWYZAHQNNACFO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nccc(n1)C
Isomeric Smiles
c1(NC(=O)CCl)nc(ccn1)C
Calculated Properties
JChem
Acid pKa
11.866923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6348778
LogD (pH = 7.4)
0.6349309
Log P
0.6349458
Molar Refractivity
46.876
Polarizability
17.105333
Polar Surface Area
54.88
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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