Molecule

ID:6242

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c12-9(7-14)5-8-6-13(16-15)11-4-2-1-3-10(8)11/h1-4,6,9,14-15H,5,7,12H2/t9-/m0/s1
InChIKey
WLTOGJLLRPHRCR-VIFPVBQESA-N
Canonic Smiles
OC[C@H](Cc1cn(c2c1cccc2)OO)N
Isomeric Smiles
N[C@@H](Cc1cn(c2c1cccc2)OO)CO
Calculated Properties
JChem
Acid pKa
11.404825
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.6320589
LogD (pH = 7.4)
-1.5547371
Log P
0.33490038
Molar Refractivity
60.8609
Polarizability
24.417007
Polar Surface Area
80.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.43
LOG S
-1.95
Solubility (Water)
2.51e+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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