Molecule

ID:72035

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉ClN₂O₂S
Molecular Mass
314.83086
Exact Mass
314.08557654
Charge
0
InChI
InChI=1S/C14H18N2O2S.ClH/c1-17-12-5-3-11(4-6-12)7-8-15-9-13-10-16-14(18-2)19-13;/h3-6,10,15H,7-9H2,1-2H3;1H
InChIKey
YBKHJKLTWZIAPA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNCc1cnc(s1)OC.Cl
Isomeric Smiles
c1(ncc(s1)CNCCc1ccc(cc1)OC)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.15525477
LogD (pH = 7.4)
1.4892929
Log P
2.7048686
Molar Refractivity
76.0658
Polarizability
29.722944
Polar Surface Area
43.38
Rotatable Bonds
7
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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