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1093395-66-4 | 4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzoic acid
CAS No: 1093395-66-4 Catalog No: AG003K59 MDL No:
Product Description
Catalog Number:
AG003K59
Chemical Name:
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzoic acid
CAS Number:
1093395-66-4
Molecular Formula:
C18H14N2O3
Molecular Weight:
306.3154
IUPAC Name:
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoic acid
InChI:
InChI=1S/C18H14N2O3/c1-10(2)14-7-11(9-19)8-15-16(14)23-17(20-15)12-3-5-13(6-4-12)18(21)22/h3-8,10H,1-2H3,(H,21,22)
InChI Key:
DAOQXJMMMMXFAZ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C(C)C)c2c(c1)nc(o2)c1ccc(cc1)C(=O)O
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.321g/mol
Monoisotopic Mass:
306.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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