Molecule

ID:62948

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₇ClN₂O₂S
Molecular Mass
382.94788
Exact Mass
382.14817679
Charge
0
InChI
InChI=1S/C19H26N2O2S.ClH/c1-23-11-10-21-19(22)18-17(14-8-6-13(12-20)7-9-14)15-4-2-3-5-16(15)24-18;/h2-5,13-14H,6-12,20H2,1H3,(H,21,22);1H
InChIKey
DUDQZCVYFIQZKE-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)c1sc2c(c1C1CCC(CC1)CN)cccc2.Cl
Isomeric Smiles
c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCOC.Cl
Calculated Properties
JChem
Acid pKa
14.932497
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.0788366
LogD (pH = 7.4)
0.33208522
Log P
2.9454525
Molar Refractivity
98.4502
Polarizability
39.166485
Polar Surface Area
64.35
Rotatable Bonds
6
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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