Geometry & MOs

Info

ID:	424862
PubChem CID:	135124229
Reduced:	SO5N7C34H45 (1)
Stoich.:	AB5C7D34E45 (1)
Weight, g/mol:	391.086974
ΔH_f, kcal/mol:	-126.07
Dipole, Da:	6.77
IP(EA), eV:	-8.59(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chloro-3-methylsulfanylanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)[C@H](CC(=O)NCC(=O)NC(C)C)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations