Molecule
ID:85884
General Information
Molecular Formula
C₁₄H₁₆ClN₃O₃S₂
Molecular Mass
373.87814
Exact Mass
373.03216107
Charge
0
InChI
InChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19)
InChIKey
VIIJHBVAZBUBND-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CCl)nc(n1Cc1cccs1)SC
Isomeric Smiles
n1(c(c(NC(=O)CCl)nc1SC)C(=O)OCC)Cc1cccs1
Calculated Properties
JChem
Acid pKa
10.929613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.328069
LogD (pH = 7.4)
4.3279495
Log P
4.328071
Molar Refractivity
94.2253
Polarizability
35.187107
Polar Surface Area
73.22
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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