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Home > Nitro Compounds > 116052-94-9
116052-94-9 | 1,4,7,10-Tetraazacyclododecane, 2-[(4-nitrophenyl)methyl]-, (2S)-
CAS No: 116052-94-9 Catalog No: AG000BH9 MDL No:
Product Description
Catalog Number:
AG000BH9
Chemical Name:
1,4,7,10-Tetraazacyclododecane, 2-[(4-nitrophenyl)methyl]-, (2S)-
CAS Number:
116052-94-9
Molecular Formula:
C15H25N5O2
Molecular Weight:
307.3913
IUPAC Name:
(2S)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
InChI:
InChI=1S/C15H25N5O2/c21-20(22)15-3-1-13(2-4-15)11-14-12-18-8-7-16-5-6-17-9-10-19-14/h1-4,14,16-19H,5-12H2/t14-/m0/s1
InChI Key:
OKWOSNVPILWYNU-AWEZNQCLSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)C[C@H]1CNCCNCCNCCN1
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
307.201g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
307.398g/mol
Monoisotopic Mass:
307.201g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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