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68214-00-6 | 3-nitriloalaninamide
CAS No: 68214-00-6 Catalog No: AG005LPE MDL No:
Product Description
Catalog Number:
AG005LPE
Chemical Name:
3-nitriloalaninamide
CAS Number:
68214-00-6
Molecular Formula:
C3H5N3O
Molecular Weight:
99.0913
IUPAC Name:
4-hydroxy-7-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-6-12(4-5-15(11)16)18-17(21)10-2-1-3-13(7-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChI Key:
KHRQOWDLOIPDEV-UHFFFAOYSA-N
SMILES:
N[C@H](C(=O)N)C#N
EC Number:
269-280-1
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.037g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
388.35g/mol
Monoisotopic Mass:
388.037g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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