Molecule

ID:3335

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1
InChIKey
VAUYGGXCASQWHK-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@H](Cc1c(O)[nH]c2c1cccc2)N
Isomeric Smiles
N[C@@H](Cc1c(O)[nH]c2ccccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0303798
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0650207
LogD (pH = 7.4)
-1.0777602
Log P
-1.0651908
Molar Refractivity
56.989
Polarizability
23.378008
Polar Surface Area
96.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.54
LOG S
-1.69
Solubility (Water)
4.50e+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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