Molecule

ID:6205

General Information
Structure
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Molecular Formula
C₂₄H₂₅N₅O
Molecular Mass
399.4882
Exact Mass
399.20591045
Charge
0
InChI
InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKey
XHBVYDAKJHETMP-UHFFFAOYSA-N
Canonic Smiles
C1CCN(CC1)CCOc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1
Isomeric Smiles
C1CCCCN1CCOc1ccc(cc1)c1cn2c(nc1)c(cn2)c1ccncc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.02
LogD (pH = 5.5)
0.34
Log P
3.44
Rotatable Bonds
6
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
8.81
Polar Surface Area
55.55
Polarizability
45.75
Molar Refractivity
128.51
LOG S
-4.60
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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