Molecule

ID:63951

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅FN₈O₃
Molecular Mass
516.5269032
Exact Mass
516.20336492
Charge
0
InChI
InChI=1S/C26H25FN8O3/c27-17-3-1-16(2-4-17)9-22-21-6-5-18(10-23(21)34-33-22)31-25-24-11-19(12-35(24)30-15-29-25)32-26(36)38-14-20-13-37-8-7-28-20/h1-6,10-12,15,20,28H,7-9,13-14H2,(H,32,36)(H,33,34)(H,29,30,31)/t20-/m0/s1
InChIKey
VNNGPHISTFZVGO-FQEVSTJZSA-N
Canonic Smiles
O=C(Nc1cn2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]nc2Cc1ccc(cc1)F)OC[C@@H]1COCCN1
Isomeric Smiles
c1cc2c(cc1Nc1c3n(ncn1)cc(c3)NC(=O)OC[C@H]1NCCOC1)[nH]nc2Cc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.305849
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
1.614337
LogD (pH = 7.4)
3.250928
Log P
3.5970669
Molar Refractivity
151.0994
Polarizability
53.555676
Polar Surface Area
130.49
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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