Molecule

ID:3057

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀N₆O
Molecular Mass
454.5667
Exact Mass
454.24810961
Charge
0
InChI
InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)
InChIKey
JABMRQOJSAZJAD-UHFFFAOYSA-N
Canonic Smiles
CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(n2)C
Isomeric Smiles
CC(=N)N1CCC(CC1)Oc1ccc2nc(C)n(Cc3ccc4ccc(cc4c3)C(=N)N)c2c1
Calculated Properties
JChem
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.175829
LogD (pH = 7.4)
-2.3577838
Log P
2.4987538
Molar Refractivity
156.0967
Polarizability
53.714516
Polar Surface Area
104.01
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.83
LOG S
-5.34
Solubility (Water)
2.22e-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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