Molecule

ID:61636

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClN₃O
Molecular Mass
205.60056
Exact Mass
205.00428944
Charge
0
InChI
InChI=1S/C9H4ClN3O/c10-7-2-5-1-6(3-11)9(14)13-8(5)12-4-7/h1-2,4H,(H,12,13,14)
InChIKey
QVGFIQQYPNCDQN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2cc(Cl)cnc2nc1O
Isomeric Smiles
n1c(c(C#N)cc2c1ncc(c2)Cl)O
Calculated Properties
JChem
Acid pKa
8.689448
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9889894
LogD (pH = 7.4)
1.9678614
Log P
1.9892657
Molar Refractivity
52.216
Polarizability
19.735207
Polar Surface Area
69.8
Rotatable Bonds
0
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