Molecule

ID:44501

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-10(2)8-4-3-7(6-12)5-9(8)11(13)14/h3-6H,1-2H3
InChIKey
BMMZDXZYHYBOOQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])N(C)C
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N(C)C)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7337751
LogD (pH = 7.4)
1.7337762
Log P
1.7337762
Molar Refractivity
54.3953
Polarizability
18.954985
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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