Molecule

ID:83608

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀ClN₃O
Molecular Mass
353.8453
Exact Mass
353.12948996
Charge
0
InChI
InChI=1S/C20H20ClN3O/c1-2-24(14-13-21)17-10-8-16(9-11-17)22-23-20-18-6-4-3-5-15(18)7-12-19(20)25/h3-12,22H,2,13-14H2,1H3
InChIKey
GWANZBFSRPKQQL-UHFFFAOYSA-N
Canonic Smiles
ClCCN(c1ccc(cc1)N/N=C\1/C(=O)C=Cc2c1cccc2)CC
Isomeric Smiles
N(=C\1/c2c(cccc2)C=CC1=O)/Nc1ccc(cc1)N(CCCl)CC
Calculated Properties
JChem
Acid pKa
15.656938
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.415274
LogD (pH = 7.4)
5.450026
Log P
5.4505053
Molar Refractivity
106.4232
Polarizability
38.62295
Polar Surface Area
44.7
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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