Molecule

ID:6267

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈N₂O₆
Molecular Mass
452.49962
Exact Mass
452.19473663
Charge
0
InChI
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKey
QUQQVMVIWCUYFV-KRWDZBQOSA-N
Canonic Smiles
CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(c(=O)oc2ccccc2c1O)[C@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)CC
Calculated Properties
JChem
Acid pKa
6.25924
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.471414
LogD (pH = 7.4)
2.3787217
Log P
3.5410016
Molar Refractivity
124.7393
Polarizability
47.437557
Polar Surface Area
113.96
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.59
LOG S
-4.99
Solubility (Water)
4.64e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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