Geometry & MOs

Info

ID:	430924
PubChem CID:	135170994
Reduced:	O3N5C22H27 (1)
Stoich.:	A3B5C22D27 (1)
Weight, g/mol:	445.247775
ΔH_f, kcal/mol:	14.01
Dipole, Da:	2.32
IP(EA), eV:	-8.74(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-N-ethyl-N-[(1S,3R)-3-[(3-prop-2-ynoxyphenyl)methylamino]cyclohexyl]-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NN=C1N2CCC(CC2)OC3=CN=C(C=C3)OC)C(=O)NC45CC(C4)C5

DOS

IR

Vibrations