Geometry & MOs

Info

ID:	429907
PubChem CID:	135169961
Reduced:	ClO2N5C9H10 (1)
Stoich.:	AB2C5D9E10 (1)
Weight, g/mol:	513.167097
ΔH_f, kcal/mol:	8.15
Dipole, Da:	2.9
IP(EA), eV:	-8.56(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-2-[N-[7-(2-aminoethyl)thieno[2,3-c]pyridin-4-yl]-C-(trifluoromethyl)carbonimidoyl]-3-N-[5-methyl-6-(triazol-2-yl)pyridin-3-yl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

COC(=O)C1=CNNN1C2=C(C=C(C=N2)N)Cl

DOS

IR

Vibrations