6-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-6-oxohexanoic acid

6-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-6-oxohexanoic acid

CAS: 1425485-72-8

Formula: C21H19NO3

SMILES: OC(=O)CCCCC(=O)N1CC2=CC=CC=C2C#CC2=C1C=CC=C2

IUPAC: 6-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(12),4,6,8,13,15-hexaen-10-yn-2-yl}-6-oxohexanoic acid

InChI: InChI=1S/C21H19NO3/c23-20(11-5-6-12-21(24)25)22-15-18-9-2-1-7-16(18)13-14-17-8-3-4-10-19(17)22/h1-4,7-10H,5-6,11-12,15H2,(H,24,25)

Composition: C (75.66%), H (5.74%), N (4.20%), O (14.40%)

Molar Mass: 333.387

Atom Count: 44

Heavy Atom Count: 25

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	333.136493476
Formal Charge	0
FSP3	0.24
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	NIRLBCOFKPVQLM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	90.52
Topological Polar Surface Area	57.61
Polarizability	36.35
Ring Count	3
Rotatable Bond Count	5

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Purity	LeadTime	CAS	PacketSize	UnitPrice
96%	<5 Days	1425485-72-8		$361.91$361.91