Molecule

ID:42618

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)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)
InChIKey
NZZDEODTCXHCRS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccnc1N
Isomeric Smiles
c1(C(=O)OC)c(nccc1)N
Calculated Properties
JChem
Acid pKa
18.894941
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0140828
LogD (pH = 7.4)
1.1721079
Log P
1.1745819
Molar Refractivity
40.9403
Polarizability
15.025845
Polar Surface Area
65.21
Rotatable Bonds
2
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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