Molecule

ID:71998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c15-11-13-12-10-8-2-6-1-7(3-8)5-9(4-6)14(10)11/h6-9H,1-5H2,(H,13,15)
InChIKey
NHMIFNRPUAJXFV-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc2n1C1CC3CC2CC(C1)C3
Isomeric Smiles
C1C2CC3CC1CC(C2)c1n[nH]c(=O)n31
Calculated Properties
JChem
Acid pKa
10.501787
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4640554
LogD (pH = 7.4)
1.4637418
Log P
1.4640594
Molar Refractivity
54.5687
Polarizability
21.172977
Polar Surface Area
44.7
Rotatable Bonds
0
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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