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835594-17-7 | Benzoic acid, 4-(5-pentyl-3-isoxazolyl)-
CAS No: 835594-17-7 Catalog No: AG004UPI MDL No:
Product Description
Catalog Number:
AG004UPI
Chemical Name:
Benzoic acid, 4-(5-pentyl-3-isoxazolyl)-
CAS Number:
835594-17-7
Molecular Formula:
C15H17NO3
Molecular Weight:
259.3004
IUPAC Name:
4-(5-pentyl-1,2-oxazol-3-yl)benzoic acid
InChI:
InChI=1S/C15H17NO3/c1-2-3-4-5-13-10-14(16-19-13)11-6-8-12(9-7-11)15(17)18/h6-10H,2-5H2,1H3,(H,17,18)
InChI Key:
ZKZRLQXTDPNCLD-UHFFFAOYSA-N
SMILES:
CCCCCc1onc(c1)c1ccc(cc1)C(=O)O
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.121g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.305g/mol
Monoisotopic Mass:
259.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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