Molecule

ID:36054

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-15(2)8-13-12-9-5-3-4-6-10(9)14-11(12)7-16/h3-8,14H,1-2H3/b13-8+
InChIKey
KVFADAWUBWXUNR-MDWZMJQESA-N
Canonic Smiles
O=Cc1[nH]c2c(c1/N=C/N(C)C)cccc2
Isomeric Smiles
c1ccc2[nH]c(c(c2c1)/N=C/N(C)C)C=O
Calculated Properties
JChem
Acid pKa
11.39739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43595412
LogD (pH = 7.4)
0.38475364
Log P
1.3107891
Molar Refractivity
66.4604
Polarizability
24.819557
Polar Surface Area
48.46
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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