Molecule

ID:14688

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO
Molecular Mass
111.14176
Exact Mass
111.06841391
Charge
0
InChI
InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2
InChIKey
ZQSLNSHMUQXSQJ-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccco1
Isomeric Smiles
c1(occc1)CCN
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.768608
LogD (pH = 7.4)
-1.8288577
Log P
0.21922064
Molar Refractivity
31.7877
Polarizability
12.321664
Polar Surface Area
39.16
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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