Molecule

ID:104589

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₀N₂O₃
Molecular Mass
442.5494
Exact Mass
442.22564283
Charge
0
InChI
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3
InChIKey
CVAVMIODJQHEEH-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=[N+](CC)CC)c1)CC
Isomeric Smiles
CCN(CC)c1cc2c(cc1)c(c1ccc(=[N+](CC)CC)cc1o2)c1c(cccc1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4974906
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3136566
LogD (pH = 7.4)
2.341872
Log P
1.7813271
Molar Refractivity
168.7572
Polarizability
50.507336
Polar Surface Area
55.61
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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