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N-(2-adamantyl)-2-nitrobenzamide,Canonical SMILES: C1C2CC3CC1CC(C2)C3

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摘 要: N-(2-adamantyl)-2-nitrobenzamide,Canonical SMILES: C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4[N+](=O)[O-],InChI: InChI=1/C17H20N2O3/c20-17(14-3-1-2-4-15(14)19(21)22)18-16-12-6-10-5-11,(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,18,20)/f/h18H,Molecular Weigh
[Synonyms]

[Structure]
 N-(2-adamantyl)-2-nitrobenzamide,Canonical SMILES: C1C2CC3CC1CC(C2)C3

[ Properties Computed from Structure]
Molecular Weight300.3523 [g/mol]
Molecular FormulaC17H20N2O3
XLogP4.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count2
Exact Mass300.147393
MonoIsotopic Mass300.147393
Topological Polar Surface Area72.2
Heavy Atom Count22
Formal Charge0
Complexity445
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2-adamantyl)-2-nitrobenzamide
Canonical SMILES: C1C2CC3CC1CC(C2)C3NC(=O)C4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1/C17H20N2O3/c20-17(14-3-1-2-4-15(14)19(21)22)18-16-12-6-10-5-11
(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H,18,20)/f/h18H

 
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