Geometry & MOs

Info

ID:	163307
PubChem CID:	57726998
Reduced:	O3N9C31H35 (1)
Stoich.:	A3B9C31D35 (1)
Weight, g/mol:	581.199128
ΔH_f, kcal/mol:	30.1
Dipole, Da:	8.39
IP(EA), eV:	-9.3(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-5-N,12-N-dimethyl-2-(2H-tetrazol-5-yl)-4,11-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,12-tetraene-5,12-dicarboxamide

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

C1C[C@H](N(C1)C(=O)CN[C@@H](CC2(C3=C(CCC4=C2C=CC(=C4)C(=O)N)C=C(C=C3)C(=O)N)C5=NNN=N5)C6CCC6)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

C1C[C@H](N(C1)C(=O)CN[C@@H](CC2(C3=C(CCC4=C2C=CC(=C4)C(=O)N)C=C(C=C3)C(=O)N)C5=NNN=N5)C6CCC6)C#N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):