Geometry & MOs

Info

ID:	423982
PubChem CID:	135120931
Reduced:	OSN7C28H29 (1)
Stoich.:	ABC7D28E29 (1)
Weight, g/mol:	468.171002
ΔH_f, kcal/mol:	93.95
Dipole, Da:	7.01
IP(EA), eV:	-8.75(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-(3-fluoropyridin-2-yl)oxyphenyl]methyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)N(C)CC2=CC=C(C=C2)CN3C=C(C=N3)C(=O)NCC4=CC5=C(C=C4)C(=NC=C5)N

DOS

IR

Vibrations