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849829-75-0 | Benzoic acid, 2-hydroxy-5-nitro-, compd. with 2-aminoethanol (1:1)
CAS No: 849829-75-0 Catalog No: AG004QEO MDL No:
Product Description
Catalog Number:
AG004QEO
Chemical Name:
Benzoic acid, 2-hydroxy-5-nitro-, compd. with 2-aminoethanol (1:1)
CAS Number:
849829-75-0
Molecular Formula:
C9H12N2O6
Molecular Weight:
244.2014
IUPAC Name:
2-aminoethanol;2-hydroxy-5-nitrobenzoic acid
InChI:
InChI=1S/C7H5NO5.C2H7NO/c9-6-2-1-4(8(12)13)3-5(6)7(10)11;3-1-2-4/h1-3,9H,(H,10,11);4H,1-3H2
InChI Key:
BOXJGKNURPAMQV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)O)O.NCCO
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.07g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
244.203g/mol
Monoisotopic Mass:
244.07g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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