Molecule

ID:116389

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-8(2)10-5-3-9(4-6-10)7-11-14-15-12(13)16-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
InChIKey
NKPLIYIQCGQQOL-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)Cc1nnc(o1)N)C
Isomeric Smiles
o1c(nnc1Cc1ccc(cc1)C(C)C)N
Calculated Properties
JChem
Acid pKa
12.764398
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.012423
LogD (pH = 7.4)
2.0124216
Log P
2.0124233
Molar Refractivity
64.5107
Polarizability
23.374323
Polar Surface Area
64.94
Rotatable Bonds
3
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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