Molecule

ID:3127

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀ClN₃S
Molecular Mass
369.9109
Exact Mass
369.10664634
Charge
0
InChI
InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
InChIKey
ZZVGLDBDDYESAB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)CNCCc1ccc(cc1)NC(=N)c1cccs1
Isomeric Smiles
s1cccc1C(=N)Nc1ccc(cc1)CCNCc1cc(ccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1419418
LogD (pH = 7.4)
2.8468568
Log P
5.166201
Molar Refractivity
118.3738
Polarizability
40.699657
Polar Surface Area
47.91
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.48
LOG S
-5.35
Solubility (Water)
1.67e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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