Geometry & MOs

Info

ID:	309815
PubChem CID:	126560533
Reduced:	SO5N7C30H35 (1)
Stoich.:	AB5C7D30E35 (1)
Weight, g/mol:	632.29226
ΔH_f, kcal/mol:	-50.46
Dipole, Da:	6.54
IP(EA), eV:	-9.12(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2S)-4-amino-2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]amino]butyl]amino]-3-naphthalen-2-ylpropanoate

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

CCC1=C(C(=CC=C1)OC)N2C(=NN=C2NS(=O)(=O)[C@@H](C)[C@@H](C3=NC=C(C=N3)C4=CCOCC4)OC)C5=CN=CC(=C5)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

CCC1=C(C(=CC=C1)OC)N2C(=NN=C2NS(=O)(=O)[C@@H](C)[C@@H](C3=NC=C(C=N3)C4=CCOCC4)OC)C5=CN=CC(=C5)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):