Molecule

ID:36

General Information
Structure
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Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKey
QIVBCDIJIAJPQS-VIFPVBQESA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
OC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.09
LogD (pH = 5.5)
-1.09
Log P
-1.09
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.54
Polar Surface Area
79.11
Polarizability
21.08
Molar Refractivity
56.20
LOG S
-2.22
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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