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29198-86-5 | 2-Benzothiazolepropanoic acid
CAS No: 29198-86-5 Catalog No: AG002XNC MDL No:MFCD01764690
Product Description
Catalog Number:
AG002XNC
Chemical Name:
2-Benzothiazolepropanoic acid
CAS Number:
29198-86-5
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
MDL Number:
MFCD01764690
IUPAC Name:
3-(1,3-benzothiazol-2-yl)propanoic acid
InChI:
InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChI Key:
WHNQTHDJEZTVHS-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1nc2c(s1)cccc2
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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