Molecule

ID:101769

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c13-8-9-4-3-5-11-10(9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChIKey
FTACFSVJFQMXQE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1N1CCCC1
Isomeric Smiles
c1(N2CCCC2)c(C=O)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3471066
LogD (pH = 7.4)
1.5725007
Log P
1.5763745
Molar Refractivity
52.7682
Polarizability
19.101704
Polar Surface Area
33.2
Rotatable Bonds
2
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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