Molecule

ID:2582

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂S
Molecular Mass
303.41914
Exact Mass
303.12929992
Charge
0
InChI
InChI=1S/C17H21NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1
InChIKey
WQRZZKAHRWPIFX-INIZCTEOSA-N
Canonic Smiles
N[C@H](CCS(=O)(=O)c1ccccc1)CCc1ccccc1
Isomeric Smiles
C(C[C@@H](N)CCc1ccccc1)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.726131
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23812477
LogD (pH = 7.4)
0.7286796
Log P
2.7461896
Molar Refractivity
86.4326
Polarizability
34.725777
Polar Surface Area
60.16
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-5.0
Solubility (Water)
3.02e-03 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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