Geometry & MOs

Info

ID:	334137
PubChem CID:	127252689
Reduced:	N2O7H24C28 (1)
Stoich.:	A2B7C24D28 (1)
Weight, g/mol:	642.30535
ΔH_f, kcal/mol:	-221.86
Dipole, Da:	9.76
IP(EA), eV:	-9.22(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(5-methoxyindol-1-yl)ethyl]butanamide

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=CC(=O)NC2=C1C=CC(=C2)N/C(=C/3\C(=O)C=C4[C@](C3=O)(C5=C(C(=C(C(=C5O4)C(=O)C)O)C)O)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=CC(=O)NC2=C1C=CC(=C2)N/C(=C/3\C(=O)C=C4[C@](C3=O)(C5=C(C(=C(C(=C5O4)C(=O)C)O)C)O)C)/C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):