Molecule

ID:22609

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6,11H2,(H,12,13)(H,14,15)
InChIKey
BTFIPDZIPIAORW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)CCC(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2095726
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1502128
LogD (pH = 7.4)
-2.805276
Log P
-0.54184175
Molar Refractivity
56.5147
Polarizability
20.591574
Polar Surface Area
92.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation