Molecule

ID:108942

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₀N₄O₅
Molecular Mass
550.6044
Exact Mass
550.22162008
Charge
0
InChI
InChI=1S/C32H30N4O5/c1-31(2)40-26-24(39-30(27(26)41-31)36-20-35-25-28(36)33-19-34-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H,33,34,37)
InChIKey
KCWRKFVKIDINBP-UHFFFAOYSA-N
Canonic Smiles
O=c1nc[nH]c2c1ncn2C1OC(C2C1OC(O2)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(C2O1)n1cnc2c1[nH]cnc2=O
Calculated Properties
JChem
Acid pKa
6.9417872
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
5.5249095
LogD (pH = 7.4)
5.010507
Log P
5.5415792
Molar Refractivity
152.9068
Polarizability
58.67027
Polar Surface Area
96.2
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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