Molecule

ID:3061

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
InChIKey
PQFMNVGMJJMLAE-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)N)Cc1ccc(cc1)O
Isomeric Smiles
N[C@H](C(=O)N)Cc1ccc(cc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.54
LogD (pH = 5.5)
-2.21
Log P
-0.17
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.73
Polar Surface Area
89.34
Polarizability
18.49
Molar Refractivity
48.92
LOG S
-1.07
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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