Molecule

ID:4728

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄N₆
Molecular Mass
384.47686
Exact Mass
384.2062448
Charge
0
InChI
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
InChIKey
WBKUBPBCFYCSRT-UHFFFAOYSA-N
Canonic Smiles
NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N
Isomeric Smiles
c1(cc2c(cc1)[nH]c(c2)c1c2c([nH]n1)cc(cc2)C#N)CN1CCC(CC1)CN
Calculated Properties
JChem
Acid pKa
13.023669
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.5586464
LogD (pH = 7.4)
-1.7731481
Log P
2.817418
Molar Refractivity
116.2654
Polarizability
48.01953
Polar Surface Area
97.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.32
LOG S
-4.52
Solubility (Water)
1.16e-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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