Molecule

ID:130710

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₄S
Molecular Mass
391.52426
Exact Mass
391.18172941
Charge
0
InChI
InChI=1S/C20H25NO.CH4O3S/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;1-5(2,3)4/h1-2,4-7,10-13,22H,3,8-9,14-17H2;1H3,(H,2,3,4)
InChIKey
VNJHUUNVDMYCRH-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)(c1ccccc1)CCN1CCCCC1.CS(=O)(=O)O
Isomeric Smiles
CS(=O)(=O)O.c1ccc(cc1)C(CCN1CCCCC1)(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
13.359621
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.36651933
LogD (pH = 7.4)
1.7706422
Log P
3.7041557
Molar Refractivity
92.2738
Polarizability
36.12638
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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