Molecule

ID:33666

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₆
Molecular Mass
295.28788
Exact Mass
295.10558727
Charge
0
InChI
InChI=1S/C14H17NO6/c1-19-10-5-9(6-11(20-2)13(10)21-3)15-7-8(14(17)18)4-12(15)16/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKey
KJGIGHRIXXBYRO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
3.4596224
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.8227943
LogD (pH = 7.4)
-3.1793923
Log P
0.20766339
Molar Refractivity
72.4077
Polarizability
28.201979
Polar Surface Area
85.3
Rotatable Bonds
5
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