Molecule

ID:50570

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-13-8(12)5-4-7-3-2-6-11-9(7)10/h2-6H,1H3,(H2,10,11)/b5-4+
InChIKey
UPFAVCSTPFQWCW-SNAWJCMRSA-N
Canonic Smiles
COC(=O)/C=C/c1cccnc1N
Isomeric Smiles
c1cnc(c(c1)/C=C/C(=O)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.07899645
LogD (pH = 7.4)
1.0016536
Log P
1.0631728
Molar Refractivity
50.686
Polarizability
18.539743
Polar Surface Area
65.21
Rotatable Bonds
3
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
References
Bioactivity
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