Molecule

ID:53511

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₃O
Molecular Mass
291.77592
Exact Mass
291.11383989
Charge
0
InChI
InChI=1S/C15H17N3O.ClH/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18;/h3-4,9H,5-8H2,1-2H3;1H
InChIKey
RQQVSZWEVNAKGW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCN=C3c1n2CCN3C.Cl
Isomeric Smiles
c12n3c4c(c1CCN=C2N(CC3)C)cc(cc4)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.76693404
LogD (pH = 7.4)
0.1056349
Log P
1.6101073
Molar Refractivity
75.9461
Polarizability
29.342327
Polar Surface Area
29.76
Rotatable Bonds
1
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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