Molecule

ID:44458

General Information
Structure
MolImage
Molecular Formula
C₃₈H₄₂F₂N₂O₇
Molecular Mass
676.7460864
Exact Mass
676.29600813
Charge
0
InChI
InChI=1S/2C19H20FNO3.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h2*1-6,9,14,17,21H,7-8,10-12H2;1H2/t2*14-,17-;/m00./s1
InChIKey
ZXJDTEDKPXHKJZ-HBQYTBQASA-N
Canonic Smiles
Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.O
Isomeric Smiles
c12cc(OC[C@H]3[C@H](c4ccc(cc4)F)CCNC3)ccc1OCO2.c12cc(OC[C@H]3[C@H](c4ccc(cc4)F)CCNC3)ccc1OCO2.O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.055298023
LogD (pH = 7.4)
0.82675153
Log P
3.1482487
Molar Refractivity
88.0237
Polarizability
34.4942
Polar Surface Area
39.72
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