Molecule

ID:5635

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
InChIKey
KGFDIRSBGRVEFZ-SECBINFHSA-N
Canonic Smiles
O[C@@H](C(=O)O)CNC(=O)NCc1ccccc1
Isomeric Smiles
O=C([C@H](O)CNC(=O)NCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.6653614
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.024438
LogD (pH = 7.4)
-3.5112696
Log P
-0.19217102
Molar Refractivity
59.6708
Polarizability
23.09363
Polar Surface Area
98.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.25
LOG S
-2.34
Solubility (Water)
1.08e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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