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823236-33-5 | 2-Naphthalenecarboximidamide, 8-bromo-6-(2-phenylethyl)-
CAS No: 823236-33-5 Catalog No: AG004YR5 MDL No:
Product Description
Catalog Number:
AG004YR5
Chemical Name:
2-Naphthalenecarboximidamide, 8-bromo-6-(2-phenylethyl)-
CAS Number:
823236-33-5
Molecular Formula:
C19H17BrN2
Molecular Weight:
353.2557
IUPAC Name:
8-bromo-6-(2-phenylethyl)naphthalene-2-carboximidamide
InChI:
InChI=1S/C19H17BrN2/c20-18-11-14(7-6-13-4-2-1-3-5-13)10-15-8-9-16(19(21)22)12-17(15)18/h1-5,8-12H,6-7H2,(H3,21,22)
InChI Key:
GTKRLIZEWRYTIQ-UHFFFAOYSA-N
SMILES:
NC(=N)c1ccc2c(c1)c(Br)cc(c2)CCc1ccccc1
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.058g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
353.263g/mol
Monoisotopic Mass:
352.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
49.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes. | Journal of medicinal chemistry 20090528 |
| Naphthamidine urokinase plasminogen activator inhibitors with improved pharmacokinetic properties. | Bioorganic & medicinal chemistry letters 20050103 |
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