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11-ethyl-5-(2-nitrophenyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

11-ethyl-5-(2-nitrophenyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

Formula: C18H19N3O3S

SMILES: CCC1CCC2=C(C1)SC1=C2C(=O)NC(N1)C1=CC=CC=C1[N+]([O-])=O

IUPAC: 11-ethyl-5-(2-nitrophenyl)-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-3-one

InChI: InChI=1/C18H19N3O3S/c1-2-10-7-8-12-14(9-10)25-18-15(12)17(22)19-16(20-18)11-5-3-4-6-13(11)21(23)24/h3-6,10,16,20H,2,7-9H2,1H3,(H,19,22)

Composition: C (60.49%), H (5.36%), N (11.76%), O (13.43%), S (8.97%)

Molar Mass: 357.43

Atom Count: 44

Heavy Atom Count: 25

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 2
Exact Mass 357.114712658
Formal Charge 0
FSP3 0.39
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey JVHXOBHKMHBLBZ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 96.76
Topological Polar Surface Area 84.27
Polarizability 35.73
Ring Count 4
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C18H19N3O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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