Molecule

ID:131817

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₁₃
Molecular Mass
463.39
Exact Mass
463.13258987
Charge
0
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
InChIKey
ZGWCYKZKLZNQQX-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.089748
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-2.4292393
LogD (pH = 7.4)
-2.4292479
Log P
-2.429239
Molar Refractivity
99.9213
Polarizability
40.460224
Polar Surface Area
224.35
Rotatable Bonds
7
Lipinski's Rule of Five
false
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