Molecule

ID:5727

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁N₅O
Molecular Mass
417.54654
Exact Mass
417.25286064
Charge
0
InChI
InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
InChIKey
UOYVKYJWAXJTTE-NRFANRHFSA-N
Canonic Smiles
COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N
Isomeric Smiles
n1c(N)c(c(CC)nc1N)c1ccc2c(c1)N([C@H](c1ccccc1)CC2)CCCOC
Calculated Properties
JChem
Acid pKa
17.242174
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.7493362
LogD (pH = 7.4)
4.019632
Log P
4.5339837
Molar Refractivity
129.2681
Polarizability
48.900387
Polar Surface Area
90.29
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.56
LOG S
-4.34
Solubility (Water)
1.89e-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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