Molecule

ID:132197

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₁N₅O₅
Molecular Mass
459.45404
Exact Mass
459.1542688
Charge
0
InChI
InChI=1S/C24H21N5O5/c30-12-18-17(34-24(32)16-9-5-2-6-10-16)11-19(33-18)29-14-27-20-21(25-13-26-22(20)29)28-23(31)15-7-3-1-4-8-15/h1-10,13-14,17-19,30H,11-12H2,(H,25,26,28,31)
InChIKey
GRASBJRYLQJMMU-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2NC(=O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1CC(C(O1)CO)OC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.5587635
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
3.224992
LogD (pH = 7.4)
3.198096
Log P
3.2257848
Molar Refractivity
122.34
Polarizability
46.8219
Polar Surface Area
128.46
Rotatable Bonds
7
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
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References
Bioactivity
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