Molecule

ID:70521

General Information
Structure
MolImage
Molecular Formula
C₃₈H₅₀F₂N₆O₁₁
Molecular Mass
804.8340064
Exact Mass
804.35056289
Charge
0
InChI
InChI=1S/2C19H22FN3O4.3H2O/c2*1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;;;/h2*7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);3*1H2
InChIKey
RMJMZKDEVNTXHE-UHFFFAOYSA-N
Canonic Smiles
COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.O.O.O
Isomeric Smiles
n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.O.O.O
Calculated Properties
JChem
Acid pKa
5.685334
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.87816894
LogD (pH = 7.4)
-0.580783
Log P
-0.58031964
Molar Refractivity
98.8214
Polarizability
36.64735
Polar Surface Area
82.11
Rotatable Bonds
8
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