Molecule

ID:37751

General Information
Structure
Molecular Formula
C₁₂H₁₀ClN₃O₃S
Molecular Mass
311.7441
Exact Mass
311.01313988
Charge
0
InChI
InChI=1S/C12H10ClN3O3S/c13-7-2-1-3-8(6-7)14-11(19)12-16-15-9(20-12)4-5-10(17)18/h1-3,6H,4-5H2,(H,14,19)(H,17,18)
InChIKey
PUVMOZJWRCQEFG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc(s1)C(=O)Nc1cccc(c1)Cl
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1375842
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.56629306
LogD (pH = 7.4)
-1.7069411
Log P
1.7696937
Molar Refractivity
76.5387
Polarizability
27.984413
Polar Surface Area
92.18
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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