Molecule

ID:712

General Information
Structure
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Molecular Formula
C₁₅H₁₄ClN₃O₄S
Molecular Mass
367.80736
Exact Mass
367.03935462
Charge
0
InChI
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10-,14-/m1/s1
InChIKey
QYIYFLOTGYLRGG-WUMONGPASA-N
Canonic Smiles
NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl
Isomeric Smiles
ClC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c1ccccc1)C2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0266292
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.3069453
LogD (pH = 7.4)
-2.5625703
Log P
-2.3063354
Molar Refractivity
89.5618
Polarizability
34.69509
Polar Surface Area
112.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-3.24
Solubility (Water)
2.10e-01 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
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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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