Geometry & MOs

Info

ID:	308573
PubChem CID:	126497066
Reduced:	N6O7C46H46 (1)
Stoich.:	A6B7C46D46 (1)
Weight, g/mol:	965.387713
ΔH_f, kcal/mol:	-136.57
Dipole, Da:	10.12
IP(EA), eV:	-7.96(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11-phosphanyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide

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

CC(C(=O)NC1=CC(=CC(=C1)COC2=C(C=C(C(=C2)NC)C(=O)N3CCC4=CC=CC=C43)OC)COC5=C(C=C6C(=C5)N=CC7CC8=CC=CC=C8N7C6=O)OC)NC

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

CC(C(=O)NC1=CC(=CC(=C1)COC2=C(C=C(C(=C2)NC)C(=O)N3CCC4=CC=CC=C43)OC)COC5=C(C=C6C(=C5)N=CC7CC8=CC=CC=C8N7C6=O)OC)NC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):