Molecule

ID:3202

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₄O₂
Molecular Mass
378.46744
Exact Mass
378.20557609
Charge
0
InChI
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
InChIKey
AWTBJNJPBKTHEV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N(Cc1cc(ccc1N)C(=O)N(Cc1cc2c(n1C)cccc2)C)C
Isomeric Smiles
C(c1c(ccc(C(=O)N(Cc2cc3c(n2C)cccc3)C)c1)N)N(C(=O)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5769982
LogD (pH = 7.4)
1.5775092
Log P
1.5775157
Molar Refractivity
112.9174
Polarizability
43.11509
Polar Surface Area
71.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-4.04
Solubility (Water)
3.46e-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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