Molecule

ID:28591

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇BrN₂
Molecular Mass
341.24498
Exact Mass
340.05751055
Charge
0
InChI
InChI=1S/C18H17BrN2/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3,20H2/t14-,15+,18+/m0/s1
InChIKey
YCLVBFQSWVXAOH-HDMKZQKVSA-N
Canonic Smiles
Brc1ccc(cc1)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)N
Isomeric Smiles
N1[C@@H]([C@H]2[C@@H](c3c1ccc(c3)N)C=CC2)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4689138
LogD (pH = 7.4)
3.9153128
Log P
3.925461
Molar Refractivity
93.704
Polarizability
34.211384
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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