Molecule

ID:113128

General Information
Structure
MolImage
Molecular Formula
C₆H₇NOS
Molecular Mass
141.19088
Exact Mass
141.02483485
Charge
0
InChI
InChI=1S/C6H7NOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4,7H2
InChIKey
CDRVJDMCHHVZIM-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)c1cccs1
Isomeric Smiles
c1(C(=O)CN)sccc1
Calculated Properties
JChem
Acid pKa
17.13104
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1048343
LogD (pH = 7.4)
0.3327127
Log P
0.51964486
Molar Refractivity
36.7104
Polarizability
14.270802
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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