Molecule

ID:68338

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BrNO₄
Molecular Mass
384.26488
Exact Mass
383.07322019
Charge
0
InChI
InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(20)19-8-6-17(7-9-19)21-11-12-10-13(18)4-5-14(12)22-17/h4-5,10H,6-9,11H2,1-3H3
InChIKey
YKOKNSPJTCUZOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)COC1(O2)CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
O1C2(Oc3c(C1)cc(cc3)Br)CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.136635
LogD (pH = 7.4)
4.136635
Log P
4.136635
Molar Refractivity
89.2414
Polarizability
35.245106
Polar Surface Area
48.0
Rotatable Bonds
2
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