Molecule

ID:3867

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKey
DNCAZYRLRMTVSF-SNVBAGLBSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)C(C(=O)O)(N)C
Isomeric Smiles
CC(N)(C(=O)O)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4630723
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.991079
LogD (pH = 7.4)
-4.60578
Log P
-1.4436944
Molar Refractivity
52.3308
Polarizability
20.27417
Polar Surface Area
100.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.23
LOG S
-2.07
Solubility (Water)
1.77e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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