Molecule

ID:81770

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇ClN₄O
Molecular Mass
352.81748
Exact Mass
352.10908886
Charge
0
InChI
InChI=1S/C19H17ClN4O/c20-17-18(22-16-9-5-4-8-15(16)21-17)23-10-12-24(13-11-23)19(25)14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKey
IITBRWZFUVMMOM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)N1CCN(CC1)c1nc2ccccc2nc1Cl
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCN(C(=O)c2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7538905
LogD (pH = 7.4)
3.7539887
Log P
3.75399
Molar Refractivity
99.0504
Polarizability
38.196014
Polar Surface Area
49.33
Rotatable Bonds
2
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
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References
Bioactivity
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