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88072-10-0 | Benzoic acid, 4-[(3-bromo-1-oxopropyl)amino]-3-methyl-, methyl ester
CAS No: 88072-10-0 Catalog No: AG004KKF MDL No:
Product Description
Catalog Number:
AG004KKF
Chemical Name:
Benzoic acid, 4-[(3-bromo-1-oxopropyl)amino]-3-methyl-, methyl ester
CAS Number:
88072-10-0
Molecular Formula:
C12H14BrNO3
Molecular Weight:
300.1485
IUPAC Name:
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
InChI:
InChI=1S/C12H14BrNO3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChI Key:
OJAOWLRRLRMSHQ-UHFFFAOYSA-N
SMILES:
BrCCC(=O)Nc1ccc(cc1C)C(=O)OC
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.016g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.152g/mol
Monoisotopic Mass:
299.016g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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