Molecule
ID:122561
General Information
Molecular Formula
C₁₇H₁₆N₄O₂
Molecular Mass
308.33454
Exact Mass
308.12732577
Charge
0
InChI
InChI=1S/C17H16N4O2/c22-21(23)14-6-7-16-15(10-14)18-17-12-19(8-9-20(16)17)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKey
YMJMMRCIHUURQI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc1n2CCN(C1)Cc1ccccc1
Isomeric Smiles
c12n(c3c(n1)cc([N+](=O)[O-])cc3)CCN(C2)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9064512
LogD (pH = 7.4)
2.9895067
Log P
2.9906757
Molar Refractivity
87.7032
Polarizability
34.18218
Polar Surface Area
66.88
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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