Molecule

ID:126640

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₃S
Molecular Mass
343.87362
Exact Mass
343.09099627
Charge
0
InChI
InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey
KAAZGXDPUNNEFN-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C1=Nc2ccccc2Sc2c1cc(Cl)cc2
Isomeric Smiles
Clc1ccc2Sc3c(N=C(c2c1)N1CCN(C)CC1)cccc3
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4166276
LogD (pH = 7.4)
3.9242015
Log P
4.1490645
Molar Refractivity
101.5544
Polarizability
37.77443
Polar Surface Area
18.84
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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