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4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl}-4-oxobutanoic acid

4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl}-4-oxobutanoic acid

CAS: 1353016-70-2

Formula: C19H15NO3

SMILES: OC(=O)CCC(=O)N1CC2=C(C=CC=C2)C#CC2=C1C=CC=C2

IUPAC: 4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yn-2-yl}-4-oxobutanoic acid

InChI: InChI=1S/C19H15NO3/c21-18(11-12-19(22)23)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20/h1-8H,11-13H2,(H,22,23)

Composition: C (74.74%), H (4.95%), N (4.59%), O (15.72%)

Molar Mass: 305.333

Atom Count: 38

Heavy Atom Count: 23

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 305.105193347
Formal Charge 0
FSP3 0.16
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey NDLOVDOICXITOK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 81.32
Topological Polar Surface Area 57.61
Polarizability 32.67
Ring Count 3
Rotatable Bond Count 3

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