Molecule

ID:38256

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₃S
Molecular Mass
356.86754
Exact Mass
356.09614122
Charge
0
InChI
InChI=1S/C16H20N2O3S.ClH/c1-20-8-7-18-16(19)15-14(12-10-17-6-9-21-12)11-4-2-3-5-13(11)22-15;/h2-5,12,17H,6-10H2,1H3,(H,18,19);1H
InChIKey
IJOJKKQBXDVVKT-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)c1sc2c(c1C1CNCCO1)cccc2.Cl
Isomeric Smiles
c1(c(c2c(s1)cccc2)C1OCCNC1)C(=O)NCCOC.Cl
Calculated Properties
JChem
Acid pKa
14.167176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.69918054
LogD (pH = 7.4)
0.97323895
Log P
1.4086664
Molar Refractivity
86.1935
Polarizability
34.41481
Polar Surface Area
59.59
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
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Molecule Details
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References
Bioactivity
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