Molecule

ID:1700

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₆N₄O₄
Molecular Mass
482.53044
Exact Mass
482.19540533
Charge
0
InChI
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27+,28-/m1/s1
InChIKey
PBCZSGKMGDDXIJ-XMCQDBRXSA-N
Canonic Smiles
CN[C@@H]1C[C@@H]2O[C@@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@@H](NC1=O)O
Isomeric Smiles
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3c(cccc3)c3c1c1c(c4c(cccc4)n21)c1c3[C@H](O)NC1=O
Calculated Properties
JChem
Acid pKa
10.900152
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.42604303
LogD (pH = 7.4)
1.4849496
Log P
3.4204836
Molar Refractivity
133.402
Polarizability
56.554142
Polar Surface Area
89.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-3.79
Solubility (Water)
7.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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