Molecule

ID:76049

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-11-2-3-13-8-4-7(6-12)5-10-9(8)11/h4-6H,2-3H2,1H3
InChIKey
CVHLHSUUCRUZHB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)OCCN2C
Isomeric Smiles
O1c2c(ncc(c2)C=O)N(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.75813025
LogD (pH = 7.4)
0.8402191
Log P
0.8413809
Molar Refractivity
49.7214
Polarizability
17.964565
Polar Surface Area
42.43
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
No Data Available
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Molecule Details
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References
Bioactivity
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