Molecule

ID:3565

General Information
Structure
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m0/s1
InChIKey
ZVJPMCWYCLEWPG-WHFBIAKZSA-N
Canonic Smiles
OC(=O)[C@H]1NC=C[C@@H]1C
Isomeric Smiles
C[C@H]1C=CN[C@@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
1.7952154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1916153
LogD (pH = 7.4)
-2.1920006
Log P
-2.1915793
Molar Refractivity
32.629
Polarizability
12.501063
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.09
LOG S
0.02
Solubility (Water)
1.32e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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