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1131588-16-3 | 3-Iodo-4-(pyrrolidin-1-yl)benzoic acid
CAS No: 1131588-16-3 Catalog No: AG00HCJA MDL No:MFCD11110776
Product Description
Catalog Number:
AG00HCJA
Chemical Name:
3-Iodo-4-(pyrrolidin-1-yl)benzoic acid
CAS Number:
1131588-16-3
Molecular Formula:
C11H12INO2
Molecular Weight:
317.1229
MDL Number:
MFCD11110776
IUPAC Name:
3-iodo-4-pyrrolidin-1-ylbenzoic acid
InChI:
InChI=1S/C11H12INO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChI Key:
HEJDNUMEEPEOLR-UHFFFAOYSA-N
SMILES:
Ic1cc(ccc1N1CCCC1)C(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.991g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.126g/mol
Monoisotopic Mass:
316.991g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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