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855991-78-5 | 2-[[(5-METHYLISOXAZOL-3-YL)METHYL]THIO]NICOTINIC ACID
CAS No: 855991-78-5 Catalog No: AG00G3UA MDL No:MFCD07310146
Product Description
Catalog Number:
AG00G3UA
Chemical Name:
2-[[(5-METHYLISOXAZOL-3-YL)METHYL]THIO]NICOTINIC ACID
CAS Number:
855991-78-5
Molecular Formula:
C11H10N2O3S
Molecular Weight:
250.2737
MDL Number:
MFCD07310146
IUPAC Name:
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
InChI:
InChI=1S/C11H10N2O3S/c1-7-5-8(13-16-7)6-17-10-9(11(14)15)3-2-4-12-10/h2-5H,6H2,1H3,(H,14,15)
InChI Key:
BKCSWMINXLOCCL-UHFFFAOYSA-N
SMILES:
Cc1onc(c1)CSc1ncccc1C(=O)O
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.272g/mol
Monoisotopic Mass:
250.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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