Molecule

ID:127961

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₁N₃O₅
Molecular Mass
467.47274
Exact Mass
467.14812079
Charge
0
InChI
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1
InChIKey
KOZFSFOOLUUIGY-CYBHFKQVSA-N
Canonic Smiles
COC(=O)[C@]1(O)CC2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN=C1O
Isomeric Smiles
C[C@@]12[C@@](CC(n3c4ccccc4c4c5c(CN=C5O)c5c6ccccc6n1c5c34)O2)(C(=O)OC)O
Calculated Properties
JChem
Acid pKa
7.693012
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.2899833
LogD (pH = 7.4)
4.1229796
Log P
4.3028116
Molar Refractivity
126.6415
Polarizability
53.381393
Polar Surface Area
98.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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