Molecule

ID:28495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₂
Molecular Mass
230.2227
Exact Mass
230.08037558
Charge
0
InChI
InChI=1S/C11H10N4O2/c16-15(17)10-3-4-11(14-8-10)13-7-9-2-1-5-12-6-9/h1-6,8H,7H2,(H,13,14)
InChIKey
KWVKMVGNOIJINA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)NCc1cccnc1
Isomeric Smiles
[N+](=O)(c1cnc(NCc2cnccc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
17.857157
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1967363
LogD (pH = 7.4)
1.268576
Log P
1.269594
Molar Refractivity
64.1888
Polarizability
22.993748
Polar Surface Area
83.63
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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