Geometry & MOs

Info

ID:	325157
PubChem CID:	126681638
Reduced:	NSO3C14H14 (1)
Stoich.:	ABC3D14E14 (1)
Weight, g/mol:	581.300205
ΔH_f, kcal/mol:	-21.5
Dipole, Da:	7.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.982575
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N)C(C2=CC=C(C=C2)CS(=O)[O-])O

DOS

IR

Vibrations