Molecule

ID:60750

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₃O
Molecular Mass
273.71758
Exact Mass
273.0668897
Charge
0
InChI
InChI=1S/C14H12ClN3O/c15-10-3-1-8(2-4-10)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
KLGSQPHEMZCRTF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
15.475663
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
27.841465
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation