Molecule

ID:91961

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
InChIKey
CRCDHMGBWOILNF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccnc1)CCC(=O)O
Isomeric Smiles
N(c1cccnc1)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6488733
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8715299
LogD (pH = 7.4)
-3.4251375
Log P
-0.9857752
Molar Refractivity
49.6574
Polarizability
18.579779
Polar Surface Area
79.29
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