Molecule
ID:25816
General Information
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-13-7-5-3-4-6(8(7)14-2)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKey
BNLLOWWVYZWIGN-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1OC)OC
Isomeric Smiles
c1(c(c(OC)ccc1)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.259081
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2113272
LogD (pH = 7.4)
0.21205802
Log P
0.21206789
Molar Refractivity
52.5469
Polarizability
19.662243
Polar Surface Area
73.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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