Molecule

ID:116999

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c14-10(15)9-3-1-8(2-4-9)7-13-6-5-12-11(13)16/h1-4H,5-7H2,(H,12,16)(H,14,15)
InChIKey
GAXZSXAVSFNKMG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C1(=O)N(Cc2ccc(C(=O)O)cc2)CCN1
Calculated Properties
JChem
Acid pKa
4.0651937
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.92927456
LogD (pH = 7.4)
-2.6027663
Log P
0.5177254
Molar Refractivity
57.7325
Polarizability
21.683825
Polar Surface Area
69.64
Rotatable Bonds
3
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
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References
Bioactivity
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