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Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

1 API Suppliers, 1 JDMF

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13 Drug(s) in Development

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Also known as:

Molecular Formula

C₁₂H₁₀N₄O₂

Molecular Weight

242.23 g/mol

InChI Key

LZMPYSIUWPEIRA-XFXZXTDPSA-N

1 2D Structure

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2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4E)-4-(1,2-oxazol-3-ylidene)-12-oxa-3,5,8-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraene

2.1.2 InChI

InChI=1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5,16H,1,3,6H2/b12-9-

2.1.3 InChI Key

LZMPYSIUWPEIRA-XFXZXTDPSA-N

2.1.4 Canonical SMILES

C1COCC2=C1N=CC3=NC(=C4C=CON4)N=C23

2.1.5 Isomeric SMILES

C1COCC2=C1N=CC3=N/C(=C/4\C=CON4)/N=C23

2.2 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀N₄O₂
Molecular Weight	242.23 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	242.08037557 g/mol
Monoisotopic Mass	242.08037557 g/mol
Topological Polar Surface Area	67.6 A^2
Heavy Atom Count	18
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1