Molecule

ID:43247

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c16-8-6-14-12(17)10-1-3-11(4-2-10)15-7-5-13-9-15/h1-5,7,9,16H,6,8H2,(H,14,17)
InChIKey
IVCZEZZYMPELQR-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)n1cncc1
Isomeric Smiles
n1(cncc1)c1ccc(C(=O)NCCO)cc1
Calculated Properties
JChem
Acid pKa
15.233132
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2256359
LogD (pH = 7.4)
-0.6225761
Log P
-0.5846
Molar Refractivity
74.2738
Polarizability
24.549904
Polar Surface Area
67.15
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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