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13728-56-8 | 3-Phenanthrenebutanoic acid
CAS No: 13728-56-8 Catalog No: AG001323 MDL No:
Product Description
Catalog Number:
AG001323
Chemical Name:
3-Phenanthrenebutanoic acid
CAS Number:
13728-56-8
Molecular Formula:
C18H16O2
Molecular Weight:
264.3184
IUPAC Name:
4-phenanthren-3-ylbutanoic acid
InChI:
InChI=1S/C18H16O2/c19-18(20)7-3-4-13-8-9-15-11-10-14-5-1-2-6-16(14)17(15)12-13/h1-2,5-6,8-12H,3-4,7H2,(H,19,20)
InChI Key:
NYIVWTWKIQOBKO-UHFFFAOYSA-N
SMILES:
OC(=O)CCCc1ccc2c(c1)c1ccccc1cc2
NSC Number:
92828
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.115g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.324g/mol
Monoisotopic Mass:
264.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Protein protein interaction inhibition (2P2I) combining high throughput and virtual screening: Application to the HIV-1 Nef protein. | Proceedings of the National Academy of Sciences of the United States of America 20071204 |
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