Molecule

ID:17007

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄
Molecular Mass
185.17724
Exact Mass
185.06880784
Charge
0
InChI
InChI=1S/C8H11NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h1-5H2,(H,12,13)
InChIKey
SIILHQSLHMQZQO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)CCC1=O
Isomeric Smiles
N1(C(=O)CCC1=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.12561
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1554635
LogD (pH = 7.4)
-3.8488042
Log P
-0.76613826
Molar Refractivity
42.7171
Polarizability
16.697596
Polar Surface Area
74.68
Rotatable Bonds
4
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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