Molecule

ID:89024

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c13-9-4-2-8(3-5-9)10-11-6-1-7-12-10/h2-5,13H,1,6-7H2,(H,11,12)
InChIKey
OEGCCJDCPVXFLC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1=NCCCN1
Isomeric Smiles
N1CCCN=C1c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
7.8547688
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2538407
LogD (pH = 7.4)
0.06533401
Log P
0.6269106
Molar Refractivity
51.8642
Polarizability
19.416473
Polar Surface Area
44.62
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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