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Home > Other Heterocycles > 1005106-53-5
1005106-53-5 | 2-({[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CAS No: 1005106-53-5 Catalog No: AG019HU0 MDL No:
Product Description
Catalog Number:
AG019HU0
Chemical Name:
2-({[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CAS Number:
1005106-53-5
Molecular Formula:
C18H23NO3S
Molecular Weight:
333.4451
IUPAC Name:
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
InChI:
InChI=1S/C18H23NO3S/c1-11(15-9-12-6-7-13(15)8-12)19-17(20)10-23-16-5-3-2-4-14(16)18(21)22/h2-5,11-13,15H,6-10H2,1H3,(H,19,20)(H,21,22)
InChI Key:
LWJVYSKMDBSLQZ-UHFFFAOYSA-N
SMILES:
O=C(NC(C1CC2CC1CC2)C)CSc1ccccc1C(=O)O
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.14g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
333.446g/mol
Monoisotopic Mass:
333.14g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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