Molecule

ID:1430

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃S
Molecular Mass
253.3174
Exact Mass
253.07726435
Charge
0
InChI
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKey
LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Canonic Smiles
SC[C@H](C(=O)NCC(=O)O)Cc1ccccc1
Isomeric Smiles
OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.017452
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.028880706
LogD (pH = 7.4)
-1.6859314
Log P
1.4638641
Molar Refractivity
67.1479
Polarizability
26.171062
Polar Surface Area
66.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-2.76
Solubility (Water)
4.45e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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