Molecule

ID:61084

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₄O₂
Molecular Mass
304.73162
Exact Mass
304.07270336
Charge
0
InChI
InChI=1S/C14H13ClN4O2/c1-2-21-13(20)11-7-16-14-17-8-18-19(14)12(11)9-3-5-10(15)6-4-9/h3-8,12H,2H2,1H3,(H,16,17,18)
InChIKey
VRWXGGRVMOALAF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=CNc2n(C1c1ccc(cc1)Cl)ncn2
Isomeric Smiles
C1(=CNc2n(C1c1ccc(cc1)Cl)ncn2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.629525
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5590076
LogD (pH = 7.4)
2.5598464
Log P
2.5601037
Molar Refractivity
91.2862
Polarizability
29.748247
Polar Surface Area
69.04
Rotatable Bonds
4
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