Molecule

ID:60751

General Information
Structure
Molecular Formula
C₁₄H₁₂ClN₃O
Molecular Mass
273.71758
Exact Mass
273.0668897
Charge
0
InChI
InChI=1S/C14H12ClN3O/c15-10-3-1-2-8(4-10)9-5-12-11(13(19)6-9)7-17-14(16)18-12/h1-4,7,9H,5-6H2,(H2,16,17,18)
InChIKey
PARHUEJEJCCKFV-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
15.448469
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1061237
LogD (pH = 7.4)
2.1062565
Log P
2.1062582
Molar Refractivity
74.662
Polarizability
27.84191
Polar Surface Area
68.87
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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