Molecule

ID:5103

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆N₄O₂
Molecular Mass
438.52094
Exact Mass
438.20557609
Charge
0
InChI
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
InChIKey
LBFDERUQORUFIN-QGZVFWFLSA-N
Canonic Smiles
CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
Isomeric Smiles
CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c2ccccc2[nH]c1
Calculated Properties
JChem
Acid pKa
9.553143
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.200358
LogD (pH = 7.4)
1.0585474
Log P
2.8750532
Molar Refractivity
129.421
Polarizability
51.821014
Polar Surface Area
70.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.5
LOG S
-5.01
Solubility (Water)
4.28e-03 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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