Geometry & MOs

Info

ID:	82364
PubChem CID:	49855943
Reduced:	SO4N5C29H41 (1)
Stoich.:	AB4C5D29E41 (1)
Weight, g/mol:	513.240976
ΔH_f, kcal/mol:	-105.18
Dipole, Da:	7.81
IP(EA), eV:	-8.38(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R)-2-[(1S,3S,4R)-3-[[7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylcyclohexyl]propoxy]-N-methylacetamide

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

CCN(CC)C(=O)COC[C@H](C)[C@H]1CC[C@H]([C@H](C1)N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4)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

CCN(CC)C(=O)COC[C@H](C)[C@H]1CC[C@H]([C@H](C1)N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):