Molecule

ID:77368

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m1/s1
InChIKey
PDRJLZDUOULRHE-SSDOTTSWSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccccn1)N
Isomeric Smiles
N[C@H](Cc1ncccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7709715
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3745193
LogD (pH = 7.4)
-2.3780346
Log P
-2.373382
Molar Refractivity
42.3816
Polarizability
17.006712
Polar Surface Area
76.21
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
References
Bioactivity
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