Molecule

ID:11631

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c13-9-3-1-8(2-4-9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)
InChIKey
BJEYOPOUMSTVNI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)O)N1C(=O)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7920737
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3327912
LogD (pH = 7.4)
-2.8930547
Log P
0.37711188
Molar Refractivity
54.999
Polarizability
21.199385
Polar Surface Area
77.84
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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