Molecule

ID:436

General Information
Structure
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Molecular Formula
C₁₅H₁₃N₃O₄S
Molecular Mass
331.34642
Exact Mass
331.06267691
Charge
0
InChI
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+
InChIKey
LDJVNWFKNMYYNT-FYWRMAATSA-N
Canonic Smiles
O/C(=C/1\C(=O)c2ccccc2S(=O)(=O)N1C)/Nc1ccccn1
Isomeric Smiles
S1(=O)(=O)N(/C(=C(/O)\Nc2ncccc2)/C(=O)c2c1cccc2)C
Calculated Properties
JChem
Acid pKa
7.5554237
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.230431
LogD (pH = 7.4)
1.0765729
Log P
1.3089457
Molar Refractivity
96.1692
Polarizability
32.561253
Polar Surface Area
99.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-3.74
Solubility (Water)
6.05e-02 g/l
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
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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