Molecule

ID:12509

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃S
Molecular Mass
185.20038
Exact Mass
185.01466409
Charge
0
InChI
InChI=1S/C7H7NO3S/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
InChIKey
NXTJGIBOVGESBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1cccs1
Isomeric Smiles
c1cc(sc1)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.629877
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4281011
LogD (pH = 7.4)
-2.8939521
Log P
0.43842685
Molar Refractivity
43.0076
Polarizability
16.201828
Polar Surface Area
66.4
Rotatable Bonds
3
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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