Molecule

ID:122468

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₅O
Molecular Mass
319.78932
Exact Mass
319.1199879
Charge
0
InChI
InChI=1S/C15H17N5O.ClH/c1-21-10-2-3-12-11(8-10)13-14(19-12)15(18-9-17-13)20-6-4-16-5-7-20;/h2-3,8-9,16,19H,4-7H2,1H3;1H
InChIKey
YNWFIKSYQNDDFX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CCNCC1.Cl
Isomeric Smiles
c12[nH]c3c(c2ncnc1N1CCNCC1)cc(cc3)OC.Cl
Calculated Properties
JChem
Acid pKa
12.453457
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3990965
LogD (pH = 7.4)
0.16978641
Log P
1.5621275
Molar Refractivity
81.7252
Polarizability
33.108795
Polar Surface Area
66.07
Rotatable Bonds
2
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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