Molecule

ID:86324

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-5-7(4-10-13)8(6(2)11-5)9(12)14-3/h4,11,13H,1-3H3
InChIKey
QYIHBVKWVUQEOI-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1c(C)[nH]c(c1C(=O)OC)C
Isomeric Smiles
[nH]1c(c(c(c1C)/C=N/O)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
10.051103
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1775239
LogD (pH = 7.4)
1.1767447
Log P
1.1777117
Molar Refractivity
53.5472
Polarizability
19.297974
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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