Molecule

ID:73101

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₇NO₇
Molecular Mass
475.57448
Exact Mass
475.25700253
Charge
0
InChI
InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m11/s1
InChIKey
TWHNMSJGYKMTRB-KXYUELECSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
Isomeric Smiles
c1c(cc(c(c1)O)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)C.O=C(O)[C@@H]([C@H](C(=O)O)O)O
Calculated Properties
JChem
Acid pKa
10.279249
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3333476
LogD (pH = 7.4)
2.7616951
Log P
5.116409
Molar Refractivity
103.9572
Polarizability
40.39475
Polar Surface Area
23.47
Rotatable Bonds
10
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
References
Bioactivity
Navigation