Molecule

ID:37752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃S
Molecular Mass
277.29904
Exact Mass
277.05211223
Charge
0
InChI
InChI=1S/C12H11N3O3S/c16-10(17)7-6-9-14-15-12(19-9)11(18)13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,18)(H,16,17)
InChIKey
CFBBVAKTGBLVAN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nnc(s1)CCC(=O)O)Nc1ccccc1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1943455
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1170189
LogD (pH = 7.4)
-2.2844803
Log P
1.165649
Molar Refractivity
71.7339
Polarizability
26.033854
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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