Geometry & MOs

Info

ID:	222833
PubChem CID:	85332672
Reduced:	N4O5C31H42 (1)
Stoich.:	A4B5C31D42 (1)
Weight, g/mol:	551.214424
ΔH_f, kcal/mol:	-195.82
Dipole, Da:	6.85
IP(EA), eV:	-8.29(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(N-carbamoyl-2,6-difluoroanilino)-1-(4-fluorophenyl)isoquinolin-6-yl]amino]ethyl 2-amino-3-methylbutanoate

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)OC)C(C(C)C)O

DOS

IR

Vibrations