Molecule

ID:27137

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)
InChIKey
HITIGLAGJBMISF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)N(C)C
Isomeric Smiles
C(=O)(c1ccc(N(C)C)cc1)NN
Calculated Properties
JChem
Acid pKa
15.163413
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6311333
LogD (pH = 7.4)
0.6353997
Log P
0.6354543
Molar Refractivity
54.0491
Polarizability
19.406591
Polar Surface Area
58.36
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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