Molecule

ID:116472

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-13(2)5-6-14-10-4-3-9(7-11)8-12-10/h3-4,8H,5-6H2,1-2H3
InChIKey
QOQXCHBJASLFFG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)OCCN(C)C
Isomeric Smiles
N#Cc1cnc(cc1)OCCN(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.8938766
LogD (pH = 7.4)
-0.16488945
Log P
1.0671004
Molar Refractivity
54.4185
Polarizability
20.833124
Polar Surface Area
49.15
Rotatable Bonds
4
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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