Geometry & MOs

Info

ID:	151364
PubChem CID:	53801143
Reduced:	ClS3N6O7H23C27 (1)
Stoich.:	AB3C6D7E23F27 (1)
Weight, g/mol:	208.109944
ΔH_f, kcal/mol:	-87.35
Dipole, Da:	10.15
IP(EA), eV:	-8.71(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(1-hydroxy-2-methylpropan-2-yl)benzoate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)SCC2=C(N3[C@H](C(C3=O)NC(=O)[C@H](C4=CC=CC=C4)NC(=O)CC5=C(C=C(C=C5)Cl)[N+](=O)[O-])SC2)C(=O)O

DOS

IR

Vibrations