Molecule

ID:37351

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NOS₂
Molecular Mass
277.405
Exact Mass
277.05950611
Charge
0
InChI
InChI=1S/C14H15NOS2/c1-14(2,3)10-6-4-9(5-7-10)8-11-12(16)15-13(17)18-11/h4-8H,1-3H3,(H,15,16,17)/b11-8+
InChIKey
VSDUUCKOLAQMBN-DHZHZOJOSA-N
Canonic Smiles
CC(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)(C)C
Isomeric Smiles
C\1(=C/c2ccc(cc2)C(C)(C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.875116
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.136235
LogD (pH = 7.4)
3.2710407
Log P
4.2760305
Molar Refractivity
81.3356
Polarizability
31.079428
Polar Surface Area
29.43
Rotatable Bonds
2
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
References
Bioactivity
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