Geometry & MOs

Info

ID:	433710
PubChem CID:	135173850
Reduced:	SO2N5C23H31 (1)
Stoich.:	AB2C5D23E31 (1)
Weight, g/mol:	649.283509
ΔH_f, kcal/mol:	-46.58
Dipole, Da:	2.58
IP(EA), eV:	-9.2(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-2-[3-[5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-6-[[3-(pyrrolidin-1-ylmethyl)-1,7-dihydro-1,7-naphthyridin-8-yl]imino]cyclohexa-2,4-dien-1-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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3CCCN3C(=O)[C@@H](C(C)C)N=C(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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3CCCN3C(=O)[C@@H](C(C)C)N=C(C)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):