Geometry & MOs

Info

ID:	325789
PubChem CID:	126684982
Reduced:	S2O6N8C51H58 (1)
Stoich.:	A2B6C8D51E58 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-103.93
Dipole, Da:	6.12
IP(EA), eV:	-8.6(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-(6-methyl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6CCN6C(=O)[C@H](CCSC)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCN9C(=O)[C@H](CCSC)NC(=O)OC

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]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6CCN6C(=O)[C@H](CCSC)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCN9C(=O)[C@H](CCSC)NC(=O)OC

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]1CC2=C(C=C(CCC3=C(C=C1C=C3)C4=CC5=C(C=C4)N=C(N5)[C@@H]6CCN6C(=O)[C@H](CCSC)NC(=O)OC)C=C2)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCN9C(=O)[C@H](CCSC)NC(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):