Molecule
ID:62170
General Information
Molecular Formula
C₁₈H₂₅ClN₂O₂S
Molecular Mass
368.9213
Exact Mass
368.13252673
Charge
0
InChI
InChI=1S/C18H24N2O2S.ClH/c19-11-12-5-7-13(8-6-12)16-14-3-1-2-4-15(14)23-17(16)18(22)20-9-10-21;/h1-4,12-13,21H,5-11,19H2,(H,20,22);1H
InChIKey
HELUCLQRTURQAX-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1sc2c(c1C1CCC(CC1)CN)cccc2.Cl
Isomeric Smiles
c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCO.Cl
Calculated Properties
JChem
Acid pKa
14.844924
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7219631
LogD (pH = 7.4)
-0.31104127
Log P
2.302326
Molar Refractivity
93.699
Polarizability
37.25012
Polar Surface Area
75.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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