Molecule

ID:80016

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₅
Molecular Mass
305.7546
Exact Mass
305.10300043
Charge
0
InChI
InChI=1S/C13H19NO5.ClH/c14-10-12(17)11(16)9(6-15)19-13(10)18-7-8-4-2-1-3-5-8;/h1-5,9-13,15-17H,6-7,14H2;1H/t9-,10+,11-,12-,13+;/m1./s1
InChIKey
BNYZSOMWCRHVQD-WZJFGBDDSA-N
Canonic Smiles
OC[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)N.Cl
Isomeric Smiles
Cl.N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.901655
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.155247
LogD (pH = 7.4)
-1.4703974
Log P
-0.6718214
Molar Refractivity
66.9447
Polarizability
27.306385
Polar Surface Area
105.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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