Molecule

ID:114679

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClN₃O
Molecular Mass
181.57916
Exact Mass
181.00428944
Charge
0
InChI
InChI=1S/C7H4ClN3O/c8-7-5-2-9-1-4(3-12)6(5)10-11-7/h1-3H,(H,10,11)
InChIKey
BJYMCFNXPAADPJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cncc2c1[nH]nc2Cl
Isomeric Smiles
[nH]1nc(c2c1c(C=O)cnc2)Cl
Calculated Properties
JChem
Acid pKa
8.343082
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4158572
LogD (pH = 7.4)
0.566251
Log P
0.6153595
Molar Refractivity
46.3663
Polarizability
17.62712
Polar Surface Area
58.64
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