Molecule

ID:3641

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₉N₇
Molecular Mass
451.56606
Exact Mass
451.24844396
Charge
0
InChI
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
InChIKey
VMCOQLKKSNQANE-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C
Isomeric Smiles
CN1CCN(CC1)c1ccc2[nH]c(nc2c1)c1ccc2[nH]c(nc2c1)c1ccc(cc1)N(C)C
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.67146
LogD (pH = 7.4)
5.413936
Log P
5.9541297
Molar Refractivity
157.8425
Polarizability
55.009758
Polar Surface Area
61.28
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.71
LOG S
-4.26
Solubility (Water)
2.50e-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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