Molecule

ID:72669

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₇NO₄
Molecular Mass
415.56558
Exact Mass
415.27225867
Charge
0
InChI
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20?,21-,22-,23+,24+/m1/s1
InChIKey
AQOKCDNYWBIDND-GLQITXMVSA-N
Canonic Smiles
CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H]([C@@H]1/C=C/C(CCc1ccccc1)O)O
Isomeric Smiles
c1ccc(cc1)CCC(O)/C=C/[C@@H]1[C@H]([C@H](C[C@@H]1O)O)C/C=C\CCCC(=O)NCC
Calculated Properties
JChem
Acid pKa
14.34702
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.6292617
LogD (pH = 7.4)
2.6292624
Log P
2.6292624
Molar Refractivity
122.8312
Polarizability
47.097137
Polar Surface Area
89.79
Rotatable Bonds
12
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
References
Bioactivity
Navigation