Molecule

ID:3538

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m1/s1
InChIKey
XBGYMVTXOUKXLG-SCSAIBSYSA-N
Canonic Smiles
O=C[C@H]1CCC(=O)N1
Isomeric Smiles
O=C[C@H]1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
11.746422
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0482862
LogD (pH = 7.4)
-1.0483032
Log P
-1.048286
Molar Refractivity
27.1624
Polarizability
10.563849
Polar Surface Area
46.17
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.99
LOG S
-0.09
Solubility (Water)
9.23e+01 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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