Molecule

ID:45219

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3,(H2,8,9)
InChIKey
YHOVYZINCVIRGK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)ccn1
Isomeric Smiles
c1(C(=O)OC)cc(N)ccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4582208
LogD (pH = 7.4)
0.099579625
Log P
0.115974724
Molar Refractivity
40.2548
Polarizability
15.026658
Polar Surface Area
65.21
Rotatable Bonds
2
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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