Molecule

ID:59384

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)
InChIKey
CMUHFUGDYMFHEI-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)Cc1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)CC(C(=O)O)N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.02
LogD (pH = 5.5)
-2.19
Log P
-2.02
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.54
Polar Surface Area
89.34
Polarizability
18.73
Molar Refractivity
49.82
LOG S
-1.21
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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