Geometry & MOs

Info

ID:	313557
PubChem CID:	126615881
Reduced:	N3O3C29H33 (1)
Stoich.:	A3B3C29D33 (1)
Weight, g/mol:	786.424402
ΔH_f, kcal/mol:	-100.12
Dipole, Da:	2.9
IP(EA), eV:	-8.55(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 6-[4-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]-2-[(E)-3-(oxan-4-yl)prop-1-enyl]pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-2-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

CC1=C(C(=C(C(=N1)N)C2=CC3=C(CNCC3)C=C2)C4=CC5=C(C=C4)OCCC5)CC(=O)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

CC1=C(C(=C(C(=N1)N)C2=CC3=C(CNCC3)C=C2)C4=CC5=C(C=C4)OCCC5)CC(=O)OC(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):