Molecule

ID:62949

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀ClN₃OS
Molecular Mass
395.9897
Exact Mass
395.17981128
Charge
0
InChI
InChI=1S/C20H29N3OS.ClH/c1-23(2)12-11-22-20(24)19-18(15-9-7-14(13-21)8-10-15)16-5-3-4-6-17(16)25-19;/h3-6,14-15H,7-13,21H2,1-2H3,(H,22,24);1H
InChIKey
OKUDFTYJRVJQFD-UHFFFAOYSA-N
Canonic Smiles
NCC1CCC(CC1)c1c(sc2c1cccc2)C(=O)NCCN(C)C.Cl
Isomeric Smiles
c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.946721
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.9009807
LogD (pH = 7.4)
-0.7414793
Log P
3.0110726
Molar Refractivity
105.4258
Polarizability
41.858425
Polar Surface Area
58.36
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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