Molecule

ID:1777

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₆N₄O₃
Molecular Mass
466.53104
Exact Mass
466.20049071
Charge
0
InChI
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28-/m1/s1
InChIKey
HKSZLNNOFSGOKW-UCBFMKAXSA-N
Canonic Smiles
CN[C@@H]1C[C@@H]2O[C@@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
Isomeric Smiles
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3c(cccc3)c3c1c1c(c4c(cccc4)n21)c1c3CNC1=O
Calculated Properties
JChem
Acid pKa
14.1448145
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7899369
LogD (pH = 7.4)
1.847076
Log P
3.9696732
Molar Refractivity
132.3721
Polarizability
55.985493
Polar Surface Area
69.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.14
LOG S
-4.03
Solubility (Water)
4.39e-02 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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