Molecule

ID:119649

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10+/m0/s1
InChIKey
DEYLVDCFTICBTB-WCBMZHEXSA-N
Canonic Smiles
OC(=O)[C@H]1CC(=O)N([C@@H]1c1cccnc1)C
Isomeric Smiles
[C@H]1([C@H](N(C(=O)C1)C)c1cnccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7754128
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9685076
LogD (pH = 7.4)
-3.5595684
Log P
-1.3200238
Molar Refractivity
55.3664
Polarizability
21.528112
Polar Surface Area
70.5
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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