Molecule

ID:47697

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c1-8-2-3-10(9(12)6-8)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKey
WNCAOAZAQZTXLU-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cc1N)C
Isomeric Smiles
N1(c2c(cc(cc2)C)N)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
14.655152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46885183
LogD (pH = 7.4)
0.4887176
Log P
0.48897693
Molar Refractivity
61.0627
Polarizability
22.218895
Polar Surface Area
58.36
Rotatable Bonds
1
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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