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99069-05-3 | [Methyl-(4-nitro-benzyl)-amino]-acetic acid
CAS No: 99069-05-3 Catalog No: AG01FB4N MDL No:
Product Description
Catalog Number:
AG01FB4N
Chemical Name:
[Methyl-(4-nitro-benzyl)-amino]-acetic acid
CAS Number:
99069-05-3
Molecular Formula:
C10H12N2O4
Molecular Weight:
224.2133
IUPAC Name:
2-[methyl-[(4-nitrophenyl)methyl]amino]acetic acid
InChI:
InChI=1S/C10H12N2O4/c1-11(7-10(13)14)6-8-2-4-9(5-3-8)12(15)16/h2-5H,6-7H2,1H3,(H,13,14)
InChI Key:
BAWOCZNKJQOYRD-UHFFFAOYSA-N
SMILES:
CN(Cc1ccc(cc1)[N+](=O)[O-])CC(=O)O
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.216g/mol
Monoisotopic Mass:
224.08g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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