Geometry & MOs

Info

ID:	306605
PubChem CID:	125092310
Reduced:	SN4O4C28H42 (1)
Stoich.:	AB4C4D28E42 (1)
Weight, g/mol:	597.303656
ΔH_f, kcal/mol:	-172.52
Dipole, Da:	1.92
IP(EA), eV:	-9.0(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

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

CC[C@@H](C)NC(=O)[C@H](CC)N(CC1=CC=CC(=C1)C)C(=O)CN(C2=C(C=CC(=C2)C)C)S(=O)(=O)N(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

CC[C@@H](C)NC(=O)[C@H](CC)N(CC1=CC=CC(=C1)C)C(=O)CN(C2=C(C=CC(=C2)C)C)S(=O)(=O)N(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):