Molecule
ID:123939
General Information
Molecular Formula
C₁₁H₁₁N₇O
Molecular Mass
257.25134
Exact Mass
257.10250801
Charge
0
InChI
InChI=1S/C11H11N7O/c1-19-10-4-3-8(12)7-9(10)18-11(14-15-16-18)17-6-2-5-13-17/h2-7H,12H2,1H3
InChIKey
YZYJJMAPBLKSKA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1nnnc1n1cccn1)N
Isomeric Smiles
n1(c(nnn1)n1nccc1)c1cc(N)ccc1OC
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.71581995
LogD (pH = 7.4)
0.79306114
Log P
0.7941415
Molar Refractivity
71.9915
Polarizability
25.765236
Polar Surface Area
96.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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