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26536-94-7 | 2H-Azepin-2-one, 1-benzoyl-3-chlorohexahydro-
CAS No: 26536-94-7 Catalog No: AG002TLO MDL No:
Product Description
Catalog Number:
AG002TLO
Chemical Name:
2H-Azepin-2-one, 1-benzoyl-3-chlorohexahydro-
CAS Number:
26536-94-7
Molecular Formula:
C13H14ClNO2
Molecular Weight:
251.7088
IUPAC Name:
1-benzoyl-3-chloroazepan-2-one
InChI:
InChI=1S/C13H14ClNO2/c14-11-8-4-5-9-15(13(11)17)12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChI Key:
FCTCNPMPXQXJOV-UHFFFAOYSA-N
SMILES:
O=C1C(Cl)CCCCN1C(=O)c1ccccc1
NSC Number:
135375
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.071g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.71g/mol
Monoisotopic Mass:
251.071g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| 1-Benzoyl-3-chloro-azepan-2-one. | Acta crystallographica. Section E, Structure reports online 20091001 |
| 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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