Molecule

ID:62736

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃F₆N₃O₅
Molecular Mass
475.3827392
Exact Mass
475.15419017
Charge
0
InChI
InChI=1S/C14H21N3O.2C2HF3O2/c1-17(2)13(18)14(8-10-16-14)7-3-5-12-6-4-9-15-11-12;2*3-2(4,5)1(6)7/h4,6,9,11,16H,3,5,7-8,10H2,1-2H3;2*(H,6,7)
InChIKey
HLYFLUVQURXUNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN(C(=O)C1(CCCc2cccnc2)CCN1)C
Isomeric Smiles
C(=O)(C1(NCC1)CCCc1cnccc1)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.6540036
LogD (pH = 7.4)
-1.2067369
Log P
0.7864626
Molar Refractivity
71.4127
Polarizability
27.931664
Polar Surface Area
45.23
Rotatable Bonds
7
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