Molecule

ID:17006

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄
Molecular Mass
171.15066
Exact Mass
171.05315777
Charge
0
InChI
InChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-4H2,(H,11,12)
InChIKey
DPISPNNORVOBQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1C(=O)CCC1=O
Isomeric Smiles
N1(C(=O)CCC1=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9842136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5794432
LogD (pH = 7.4)
-4.222854
Log P
-1.0547994
Molar Refractivity
37.9621
Polarizability
14.890508
Polar Surface Area
74.68
Rotatable Bonds
3
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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