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161265-32-3 | Benzenepropanoic acid, 3-carboxy-
CAS No: 161265-32-3 Catalog No: AG001SA8 MDL No:
Product Description
Catalog Number:
AG001SA8
Chemical Name:
Benzenepropanoic acid, 3-carboxy-
CAS Number:
161265-32-3
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
IUPAC Name:
3-(2-carboxyethyl)benzoic acid
InChI:
InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)
InChI Key:
XUOCLOJWCPUKCS-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1cccc(c1)C(=O)O
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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