Geometry & MOs

Info

ID:	379222
PubChem CID:	134356837
Reduced:	SN4O5H20C22 (1)
Stoich.:	AB4C5D20E22 (1)
Weight, g/mol:	799.34688
ΔH_f, kcal/mol:	-68.1
Dipole, Da:	9.08
IP(EA), eV:	-8.76(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aS)-3-[[3-[2-(4-acetylphenoxy)ethoxy]-5-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9,10,10a-hexahydrobenzo[c][1]benzazepin-3-yl]oxymethyl]phenyl]methoxy]-2-methoxy-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-12-one

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

COC1=C(C(=C(C=C1)OC)NCC(=O)NC2=CN=CC=C2)C3=CC=CC(=C3S(=O)O)C#N

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

COC1=C(C(=C(C=C1)OC)NCC(=O)NC2=CN=CC=C2)C3=CC=CC(=C3S(=O)O)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):