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7499-60-7 | 4-Oxo-4-pyren-1-yl-butyric acid
CAS No: 7499-60-7 Catalog No: AG003VGH MDL No:MFCD00010369
Product Description
Catalog Number:
AG003VGH
Chemical Name:
4-Oxo-4-pyren-1-yl-butyric acid
CAS Number:
7499-60-7
Molecular Formula:
C20H14O3
Molecular Weight:
302.3234
MDL Number:
MFCD00010369
IUPAC Name:
4-oxo-4-pyren-1-ylbutanoic acid
InChI:
InChI=1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
InChI Key:
AAJQTWWVKREOQP-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
EC Number:
231-354-6
NSC Number:
407628
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.094g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.329g/mol
Monoisotopic Mass:
302.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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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