Molecule

ID:33914

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃O₃
Molecular Mass
305.71638
Exact Mass
305.05671894
Charge
0
InChI
InChI=1S/C14H12ClN3O3/c15-6-13(20)18-14-16-7-9-10(17-14)4-8(5-11(9)19)12-2-1-3-21-12/h1-3,7-8H,4-6H2,(H,16,17,18,20)
InChIKey
ZPVGZIFJXSMNLY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccco1
Isomeric Smiles
c12c(nc(NC(=O)CCl)nc2)CC(c2occc2)CC1=O
Calculated Properties
JChem
Acid pKa
11.792013
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0884861
LogD (pH = 7.4)
1.0884697
Log P
1.0884864
Molar Refractivity
77.2409
Polarizability
28.52909
Polar Surface Area
85.09
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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