Molecule

ID:53238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-16-13(17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2/t11-/m0/s1
InChIKey
HDVKEUGTTJQQPZ-NSHDSACASA-N
Canonic Smiles
C1CN[C@@H](C1)c1nnc(o1)Cc1ccccc1
Isomeric Smiles
c1cccc(c1)Cc1nnc(o1)[C@@H]1CCCN1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3402292
LogD (pH = 7.4)
0.39407682
Log P
1.1613591
Molar Refractivity
66.0075
Polarizability
24.94927
Polar Surface Area
50.95
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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