Molecule

ID:3603

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8-/m0/s1
InChIKey
DVFUKUONLVBBEH-YUMQZZPRSA-N
Canonic Smiles
N[C@@H]1S[C@H](O)c2c(O1)cccc2
Isomeric Smiles
N[C@H]1Oc2ccccc2[C@@H](O)S1
Calculated Properties
JChem
Acid pKa
12.869897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3871676
LogD (pH = 7.4)
1.9725863
Log P
1.988706
Molar Refractivity
47.5742
Polarizability
19.186825
Polar Surface Area
55.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.07
LOG S
-1.17
Solubility (Water)
1.25e+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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