Molecule

ID:86177

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O₃S
Molecular Mass
339.79726
Exact Mass
339.04444
Charge
0
InChI
InChI=1S/C14H14ClN3O3S/c1-3-21-13(20)11(19)6-8(2)17-18-14-16-10-5-4-9(15)7-12(10)22-14/h4-5,7H,3,6H2,1-2H3,(H,16,18)
InChIKey
BVXCNBFUJATBAQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)C/C(=N/Nc1nc2c(s1)cc(cc2)Cl)/C
Isomeric Smiles
n1c(sc2cc(ccc12)Cl)N/N=C(/CC(=O)C(=O)OCC)\C
Calculated Properties
JChem
Acid pKa
9.977066
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.490763
LogD (pH = 7.4)
4.5187426
Log P
4.5671487
Molar Refractivity
84.4891
Polarizability
33.147087
Polar Surface Area
80.65
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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