Molecule

ID:114721

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h5H,1-4,10H2,(H,11,12)
InChIKey
FBEDPNPNAGUDGK-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2CCCCc2cc1N
Isomeric Smiles
[nH]1c(=O)c(cc2c1CCCC2)N
Calculated Properties
JChem
Acid pKa
11.52307
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.081013836
LogD (pH = 7.4)
0.08161872
Log P
0.08165578
Molar Refractivity
49.0941
Polarizability
17.712164
Polar Surface Area
55.12
Rotatable Bonds
0
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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