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100638-02-6 | Propanoic acid, 2-[(3-nitro-2-pyridinyl)thio]-
CAS No: 100638-02-6 Catalog No: AG0002JH MDL No:MFCD00205148
Product Description
Catalog Number:
AG0002JH
Chemical Name:
Propanoic acid, 2-[(3-nitro-2-pyridinyl)thio]-
CAS Number:
100638-02-6
Molecular Formula:
C8H8N2O4S
Molecular Weight:
228.2251
MDL Number:
MFCD00205148
IUPAC Name:
2-(3-nitropyridin-2-yl)sulfanylpropanoic acid
InChI:
InChI=1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)
InChI Key:
MUDNTVKNHDLQJN-UHFFFAOYSA-N
SMILES:
OC(=O)C(Sc1ncccc1[N+](=O)[O-])C
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.02g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.222g/mol
Monoisotopic Mass:
228.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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