Geometry & MOs

Info

ID:	50607
PubChem CID:	12013163
Reduced:	O2S2N5C12H13 (1)
Stoich.:	A2B2C5D12E13 (1)
Weight, g/mol:	440.96545
ΔH_f, kcal/mol:	17.17
Dipole, Da:	5.45
IP(EA), eV:	-8.78(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

chloroform;ethyl 9-methyl-6-methylsulfanyl-3-thia-5,7,9,10,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C3=C(N=C(N=C3S1)SC)N(NC=N2)C

DOS

IR

Vibrations