Molecule

ID:61843

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m0/s1
InChIKey
JBDOTWVUXVXVDR-VAYJURFESA-N
Canonic Smiles
OC(=O)[C@@H]1NC[C@H]2[C@@H]1C2
Isomeric Smiles
[C@@H]12[C@@H](C1)CN[C@H]2C(=O)O
Calculated Properties
JChem
Acid pKa
1.7819158
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7470362
LogD (pH = 7.4)
-2.7470322
Log P
-2.7469907
Molar Refractivity
30.6043
Polarizability
12.410331
Polar Surface Area
49.33
Rotatable Bonds
1
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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