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1016819-96-7 | 3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid
CAS No: 1016819-96-7 Catalog No: AG019VFK MDL No:MFCD09945541
Product Description
Catalog Number:
AG019VFK
Chemical Name:
3-[3-(1H-imidazol-1-yl)propanamido]benzoic acid
CAS Number:
1016819-96-7
Molecular Formula:
C13H13N3O3
Molecular Weight:
259.2606
MDL Number:
MFCD09945541
IUPAC Name:
3-(3-imidazol-1-ylpropanoylamino)benzoic acid
InChI:
InChI=1S/C13H13N3O3/c17-12(4-6-16-7-5-14-9-16)15-11-3-1-2-10(8-11)13(18)19/h1-3,5,7-9H,4,6H2,(H,15,17)(H,18,19)
InChI Key:
ZJDMACQIBMLUOF-UHFFFAOYSA-N
SMILES:
O=C(Nc1cccc(c1)C(=O)O)CCn1cncc1
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.096g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
259.265g/mol
Monoisotopic Mass:
259.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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