Molecule

ID:44359

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-10(2)9-4-3-8(11(13)14)5-7(9)6-12/h3-6H,1-2H3
InChIKey
NBISLQQKJKDSRO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N(C)C)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N(C)C)C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7337762
LogD (pH = 7.4)
1.7337762
Log P
1.7337762
Molar Refractivity
54.3953
Polarizability
18.953918
Polar Surface Area
66.13
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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