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3-amino-1-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}propan-1-one

3-amino-1-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}propan-1-one

CAS: 1255942-06-3

Formula: C18H16N2O

SMILES: NCCC(=O)N1CC2=CC=CC=C2C#CC2=CC=CC=C12

IUPAC: 3-amino-1-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}propan-1-one

InChI: InChI=1S/C18H16N2O/c19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13,19H2

Composition: C (78.24%), H (5.84%), N (10.14%), O (5.79%)

Molar Mass: 276.339

Atom Count: 37

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 276.126263143
Formal Charge 0
FSP3 0.17
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey OCCYFTDHSHTFER-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 78.49
Topological Polar Surface Area 46.33
Polarizability 31.87
Ring Count 3
Rotatable Bond Count 2

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