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Home > Nitro Compounds > 59642-21-6
59642-21-6 | b-Alanine, N-(4-nitrobenzoyl)-
CAS No: 59642-21-6 Catalog No: AG00IAKY MDL No:MFCD00009794
Product Description
Catalog Number:
AG00IAKY
Chemical Name:
b-Alanine, N-(4-nitrobenzoyl)-
CAS Number:
59642-21-6
Molecular Formula:
C10H10N2O5
Molecular Weight:
238.1968
MDL Number:
MFCD00009794
IUPAC Name:
3-[(4-nitrobenzoyl)amino]propanoic acid
InChI:
InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChI Key:
PDTLZWITKYGYDN-UHFFFAOYSA-N
SMILES:
OC(=O)CCNC(=O)c1ccc(cc1)N(=O)=O
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.059g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
238.199g/mol
Monoisotopic Mass:
238.059g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Literature
| Title | Journal |
|---|---|
| Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase. | Journal of medicinal chemistry 20110113 |
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