Molecule

ID:50955

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,11H,10H2,1-2H3
InChIKey
VISBFCKPNAZKDH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c(c(c1)N)O
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1OC)N)O
Calculated Properties
JChem
Acid pKa
9.889953
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.68591875
LogD (pH = 7.4)
0.68515736
Log P
0.6865602
Molar Refractivity
51.2278
Polarizability
19.08128
Polar Surface Area
81.78
Rotatable Bonds
3
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