Molecule

ID:27312

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-7-4-3-5-9-10(12(16)15-13)6-8(2)14-11(7)9/h3-6H,13H2,1-2H3,(H,15,16)
InChIKey
HWYAJANQOLSDLH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(C)nc2c1cccc2C
Isomeric Smiles
c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.72373
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3262818
LogD (pH = 7.4)
1.3298115
Log P
1.3298566
Molar Refractivity
63.1745
Polarizability
24.743614
Polar Surface Area
68.01
Rotatable Bonds
1
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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