Geometry & MOs

Info

ID:	309221
PubChem CID:	126540562
Reduced:	O3N6C27H34 (1)
Stoich.:	A3B6C27D34 (1)
Weight, g/mol:	502.27957
ΔH_f, kcal/mol:	-32.79
Dipole, Da:	6.19
IP(EA), eV:	-9.15(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(1S,2R,6R,14S,16R)-14-(3,3-difluoropyrrolidin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

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

C[C@@H](C1=CC=C(C=C1)CN2CC3(C2)CN(C3)C(=O)C=C)NC4=NC=C5COC(=O)N(C5=N4)CC(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

C[C@@H](C1=CC=C(C=C1)CN2CC3(C2)CN(C3)C(=O)C=C)NC4=NC=C5COC(=O)N(C5=N4)CC(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):