Molecule

ID:133296

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₃N₃O₅
Molecular Mass
455.54662
Exact Mass
455.24202117
Charge
0
InChI
InChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
KPYPLDPMBWPEBO-BTJKTKAUSA-N
Canonic Smiles
CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccccc1)C)C.OC(=O)/C=C\C(=O)O
Isomeric Smiles
CC(C)Oc1cccnc1N(C)C1CCN(CC1)Cc1ccccc1.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.3465934
LogD (pH = 7.4)
2.572934
Log P
3.8250659
Molar Refractivity
104.3375
Polarizability
40.078606
Polar Surface Area
28.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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