Molecule

ID:5936

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃S
Molecular Mass
301.32044
Exact Mass
301.05211223
Charge
0
InChI
InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
InChIKey
KYRVNWMVYQXFEU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1cccs1
Isomeric Smiles
O=C(OC)Nc1[nH]c2cc(ccc2n1)C(=O)c1cccs1
Calculated Properties
JChem
LogD (pH = 7.4)
3.17
LogD (pH = 5.5)
3.17
Log P
3.17
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.11
Polar Surface Area
84.08
Polarizability
30.67
Molar Refractivity
78.39
LOG S
-4.93
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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