Molecule

ID:114110

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c1-2-8-3-5-9(6-4-8)11-7-10(13)12(16)15-14-11/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKey
QXIVSBBGEVTBQZ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1n[nH]c(=O)c(c1)N
Isomeric Smiles
n1[nH]c(=O)c(cc1c1ccc(cc1)CC)N
Calculated Properties
JChem
Acid pKa
10.113113
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.433796
LogD (pH = 7.4)
1.4331224
Log P
1.4338673
Molar Refractivity
63.9705
Polarizability
23.385416
Polar Surface Area
67.48
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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