Molecule

ID:41183

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c1-14-8-4-2-3-7(5-8)6-15-12-9(13)11-10/h2-5H,6,10H2,1H3,(H2,11,12,13)
InChIKey
YVYMSKZLKHDLED-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)NOCc1cccc(c1)OC
Isomeric Smiles
C(=O)(NOCc1cc(OC)ccc1)NN
Calculated Properties
JChem
Acid pKa
10.746045
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.27983075
LogD (pH = 7.4)
0.28107968
Log P
0.28127128
Molar Refractivity
54.9494
Polarizability
21.03483
Polar Surface Area
85.61
Rotatable Bonds
4
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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