Molecule

ID:125257

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄BrN₃O
Molecular Mass
402.32806
Exact Mass
401.1102744
Charge
0
InChI
InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
InChIKey
VKRAXSZEDRWLAG-SJKOYZFVSA-N
Canonic Smiles
CCN(C(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)CC
Isomeric Smiles
CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c([nH]c4cccc(c34)C2=C1)Br)C
Calculated Properties
JChem
Acid pKa
14.944504
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3529475
LogD (pH = 7.4)
2.6352715
Log P
2.750623
Molar Refractivity
106.1395
Polarizability
41.364925
Polar Surface Area
39.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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