Molecule

ID:114389

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₅O
Molecular Mass
289.72028
Exact Mass
289.07303771
Charge
0
InChI
InChI=1S/C13H12ClN5O/c14-10-3-1-2-9(8-10)13-17-16-11-4-5-12(18-19(11)13)20-7-6-15/h1-5,8H,6-7,15H2
InChIKey
AEUDOZRPZQUDSO-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc2n(n1)c(nn2)c1cccc(c1)Cl
Isomeric Smiles
n12c(nnc1ccc(n2)OCCN)c1cc(Cl)ccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0001988
LogD (pH = 7.4)
0.10698577
Log P
1.9611384
Molar Refractivity
98.6227
Polarizability
29.549768
Polar Surface Area
78.33
Rotatable Bonds
4
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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