Molecule

ID:1444

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₅N₃O₇
Molecular Mass
525.5934
Exact Mass
525.24750048
Charge
0
InChI
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,26+/m1/s1
InChIKey
DAIKHDNSXMZDCU-ZFPSYPIXSA-N
Canonic Smiles
O=C1NC/C=C\C(=C/[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@H]([C@@H](/C=C\1)C)C(C)C)co2)\C
Isomeric Smiles
CC(C)[C@@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)/C=C(/C)\C=C/CNC(=O)/C=C\[C@H]1C)n2
Calculated Properties
JChem
Acid pKa
11.37594
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.3762097
LogD (pH = 7.4)
2.3763726
Log P
2.376421
Molar Refractivity
144.1718
Polarizability
53.66527
Polar Surface Area
139.04
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.6
LOG S
-3.94
Solubility (Water)
6.01e-02 g/l
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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