Molecule

ID:3778

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1
InChIKey
ITFHGBKXKUVKBW-UWVGGRQHSA-N
Canonic Smiles
OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)N
Isomeric Smiles
N[C@@H]([C@@H](O)c1c[nH]c2ccccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9419171
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.3427143
LogD (pH = 7.4)
-2.2921498
Log P
-2.2832203
Molar Refractivity
55.9021
Polarizability
23.391134
Polar Surface Area
96.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.23
LOG S
-1.37
Solubility (Water)
9.39e+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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