Molecule

ID:69881

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKey
YPRWYZSUBZXORL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)CNCC2
Isomeric Smiles
C1NCCc2ccc(cc12)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4626783
LogD (pH = 7.4)
0.0906602
Log P
1.5114673
Molar Refractivity
48.9361
Polarizability
18.433535
Polar Surface Area
55.17
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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