Geometry & MOs

Info

ID:	323037
PubChem CID:	126671873
Reduced:	O4N5C25H31 (1)
Stoich.:	A4B5C25D31 (1)
Weight, g/mol:	1007.403163
ΔH_f, kcal/mol:	-76.78
Dipole, Da:	2.61
IP(EA), eV:	-8.64(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-[4-[3-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(1-methylimidazol-2-yl)phenyl]ethyl]pyrrolidine-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

C/C(=C\C(=C(\N)/N=C)\C(=O)N[C@H]1CCC[C@@H]1OCC2=CC(=CC=C2)C(=O)OC)/C3=CN(N=C3)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

C/C(=C\C(=C(\N)/N=C)\C(=O)N[C@H]1CCC[C@@H]1OCC2=CC(=CC=C2)C(=O)OC)/C3=CN(N=C3)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):