Molecule

ID:45604

General Information
Structure
Molecular Formula
C₁₃H₁₂ClN₃O₂
Molecular Mass
277.70628
Exact Mass
277.06180432
Charge
0
InChI
InChI=1S/C13H12ClN3O2/c1-19-12-7-9(15)2-3-10(12)17-13(18)11-6-8(14)4-5-16-11/h2-7H,15H2,1H3,(H,17,18)
InChIKey
HEPZFZPJVFGNMG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)c1nccc(c1)Cl
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)c1cc(ccn1)Cl
Calculated Properties
JChem
Acid pKa
10.778362
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8481694
LogD (pH = 7.4)
1.8505504
Log P
1.8507559
Molar Refractivity
75.031
Polarizability
27.611353
Polar Surface Area
77.24
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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