Geometry & MOs

Info

ID:	310541
PubChem CID:	126581801
Reduced:	ClNOC23H38 (1)
Stoich.:	ABCD23E38 (1)
Weight, g/mol:	586.368305
ΔH_f, kcal/mol:	-88.41
Dipole, Da:	4.5
IP(EA), eV:	-9.19(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[6-(aminomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methylpyridin-3-yl]acetate

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

CCCCCC[C@H]1CC/C(=C(/C(=C)[C@H]2CC[C@](C2)(CO)N)\Cl)/C(=C\C)/C1

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

CCCCCC[C@H]1CC/C(=C(/C(=C)[C@H]2CC[C@](C2)(CO)N)\Cl)/C(=C\C)/C1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):