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10161-87-2 | Benzoic acid, 4-[4-[(2-bromoacetyl)amino]butyl]-
CAS No: 10161-87-2 Catalog No: AG0004YX MDL No:
Product Description
Catalog Number:
AG0004YX
Chemical Name:
Benzoic acid, 4-[4-[(2-bromoacetyl)amino]butyl]-
CAS Number:
10161-87-2
Molecular Formula:
C13H16BrNO3
Molecular Weight:
314.1750
IUPAC Name:
4-[4-[(2-bromoacetyl)amino]butyl]benzoic acid
InChI:
InChI=1S/C13H16BrNO3/c14-9-12(16)15-8-2-1-3-10-4-6-11(7-5-10)13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)
InChI Key:
WZQJLTLURXNPQG-UHFFFAOYSA-N
SMILES:
BrCC(=O)NCCCCc1ccc(cc1)C(=O)O
NSC Number:
112533
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.179g/mol
Monoisotopic Mass:
313.031g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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