Geometry & MOs

Info

ID:	443377
PubChem CID:	135258766
Reduced:	ClSO4N6C28H29 (1)
Stoich.:	ABC4D6E28F29 (1)
Weight, g/mol:	647.286544
ΔH_f, kcal/mol:	-97.39
Dipole, Da:	9.63
IP(EA), eV:	-8.61(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[(7S)-7-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3-methyl-6-oxo-N-[3-(trifluoromethyl)hexyl]-1H-pyridine-2-carboxamide

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

C1CCC2(CC1)NC(=O)C3=C(C=C(C(=O)N23)NC4=C5C6=C(C[C@H](CC6)C(=O)N7C[C@H]8C[C@@H]7CO8)SC5=NC=N4)Cl

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

C1CCC2(CC1)NC(=O)C3=C(C=C(C(=O)N23)NC4=C5C6=C(C[C@H](CC6)C(=O)N7C[C@H]8C[C@@H]7CO8)SC5=NC=N4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):