Geometry & MOs

Info

ID:	448923
PubChem CID:	135294531
Reduced:	SO2N5C34H53 (1)
Stoich.:	AB2C5D34E53 (1)
Weight, g/mol:	511.334482
ΔH_f, kcal/mol:	-110.26
Dipole, Da:	11.72
IP(EA), eV:	-8.49(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(2-ethyl-2,3-dihydrothiophen-5-yl)-3-[(5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propylidene]cyclohexanecarboxamide

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

CCC(CC1CCCN1CC[C@@H](C2=CC=C(S2)C)NC(=O)C3CCCCC3)N4C(=NC5=C4CCN(C5)C(=O)C(C)C)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

CCC(CC1CCCN1CC[C@@H](C2=CC=C(S2)C)NC(=O)C3CCCCC3)N4C(=NC5=C4CCN(C5)C(=O)C(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):