Molecule

ID:34856

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
InChIKey
LRCXRAABFLIVAI-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccc(c1)O)O
Isomeric Smiles
c1(cc(O)ccc1)C(O)CN
Calculated Properties
JChem
Acid pKa
9.559999
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.7599978
LogD (pH = 7.4)
-1.5108275
Log P
-0.32475632
Molar Refractivity
42.4748
Polarizability
16.753136
Polar Surface Area
66.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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