Geometry & MOs

Info

ID:	426143
PubChem CID:	135141179
Reduced:	N2O3C30H42 (1)
Stoich.:	A2B3C30D42 (1)
Weight, g/mol:	495.172896
ΔH_f, kcal/mol:	-125.07
Dipole, Da:	3.06
IP(EA), eV:	-8.81(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[3-[5-[(1-methylpyrazol-4-yl)carbamoyl]thiophen-3-yl]phenyl]propyl]isoquinoline-6-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@H](C1=C(C(=C(N=C1C)C)C2=CC=C(C=C2)C=C)N3CCC(CC3)(C)C)OC(C)(C)C

DOS

IR

Vibrations