Geometry & MOs

Info

ID:	82800
PubChem CID:	49856561
Reduced:	O9C34H34 (1)
Stoich.:	A9B34C34 (1)
Weight, g/mol:	534.10016
ΔH_f, kcal/mol:	-311.34
Dipole, Da:	6.16
IP(EA), eV:	-8.95(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S,4R)-2-(3-bromopropyl)-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)CC4=CC=C(C=C4)OC)OC(=O)CC5=CC=C(C=C5)OC)(C)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1=CC(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)CC4=CC=C(C=C4)OC)OC(=O)CC5=CC=C(C=C5)OC)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):