Molecule

ID:125951

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BrN₄O₂
Molecular Mass
399.32588
Exact Mass
398.13173812
Charge
0
InChI
InChI=1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)
InChIKey
DALSFUWTAOKVTF-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC(C1)NC(=O)c1cc(Br)c(cc1OC)NC)C
Isomeric Smiles
CCN1CCN(CC(C1)NC(=O)c1cc(c(cc1OC)NC)Br)C
Calculated Properties
JChem
Acid pKa
14.643108
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3422542
LogD (pH = 7.4)
0.44878176
Log P
1.4137608
Molar Refractivity
102.8009
Polarizability
38.490772
Polar Surface Area
56.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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