Molecule

ID:51478

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-9-7-4-6(5-11)2-3-8(7)10(12)13/h2-4,9,11H,5H2,1H3
InChIKey
HAQQZQCYPNMION-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(CO)ccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)CO)NC)[O-]
Calculated Properties
JChem
Acid pKa
14.55168
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2686582
LogD (pH = 7.4)
1.2686584
Log P
1.2686584
Molar Refractivity
50.3924
Polarizability
17.681414
Polar Surface Area
78.08
Rotatable Bonds
3
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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