Molecule

ID:12768

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-3H2,(H,10,11)
InChIKey
ZQBWYXZRSMMISZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)CCC1=O
Isomeric Smiles
C1CC(=O)N(C1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4191597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.3610537
LogD (pH = 7.4)
-4.689805
Log P
-1.2918122
Molar Refractivity
33.2627
Polarizability
13.091216
Polar Surface Area
74.68
Rotatable Bonds
2
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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