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113776-21-9 | Propanoic acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, (2S)-
CAS No: 113776-21-9 Catalog No: AG0009NL MDL No:
Product Description
Catalog Number:
AG0009NL
Chemical Name:
Propanoic acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, (2S)-
CAS Number:
113776-21-9
Molecular Formula:
C16H12ClNO5
Molecular Weight:
333.7232
IUPAC Name:
(2S)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
InChI:
InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m0/s1
InChI Key:
MPPOHAUSNPTFAJ-VIFPVBQESA-N
SMILES:
OC(=O)[C@@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
UNII:
M9N0Y0F88B
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
333.04g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.724g/mol
Monoisotopic Mass:
333.04g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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