Molecule

ID:43215

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H,4,7H2
InChIKey
JWQAFPHYLSGNSK-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccco1)O
Isomeric Smiles
c1(occc1)C(O)CN
Calculated Properties
JChem
Acid pKa
13.076493
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.335135
LogD (pH = 7.4)
-1.9297531
Log P
-0.47107404
Molar Refractivity
32.8848
Polarizability
13.032409
Polar Surface Area
59.39
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
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Molecule Details
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References
Bioactivity
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