Molecule

ID:3540

General Information
Structure
Molecular Formula
C₂₈H₂₅N₃O₅
Molecular Mass
483.5152
Exact Mass
483.17942092
Charge
0
InChI
InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
InChIKey
KGFLZYXDJDOIEE-UHFFFAOYSA-N
Canonic Smiles
CN(C1=CCC2=C(c3ccc(cc3C(=O)O)N3C(=O)C=CC3=O)c3c(OC2=C1)cc(cc3)N(C)C)C
Isomeric Smiles
CN(C)C1=CCC2=C(c3ccc(cc3OC2=C1)N(C)C)c1ccc(cc1C(=O)O)N1C(=O)C=CC1=O
Calculated Properties
JChem
Acid pKa
3.72112
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.09316808
LogD (pH = 7.4)
-0.31492892
Log P
-0.09798379
Molar Refractivity
150.8523
Polarizability
51.00129
Polar Surface Area
90.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.97
LOG S
-4.39
Solubility (Water)
1.99e-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