Molecule

ID:62297

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O
Molecular Mass
294.35102
Exact Mass
294.14806122
Charge
0
InChI
InChI=1S/C17H18N4O/c18-11-13-2-1-3-15(10-13)17-16(12-20-21(17)8-9-22)14-4-6-19-7-5-14/h1-7,10,12,22H,8-9,11,18H2
InChIKey
XJSLWYHUHOBXCN-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc(c1c1cccc(c1)CN)c1ccncc1
Isomeric Smiles
c1(c(cnn1CCO)c1ccncc1)c1cc(CN)ccc1
Calculated Properties
JChem
Acid pKa
15.393988
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1708016
LogD (pH = 7.4)
-1.1468523
Log P
0.8335517
Molar Refractivity
97.7201
Polarizability
35.80388
Polar Surface Area
76.96
Rotatable Bonds
5
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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