Geometry & MOs

Info

ID:	185934
PubChem CID:	77371114
Reduced:	NaO2N4C6H6 (1)
Stoich.:	AB2C4D6E6 (1)
Weight, g/mol:	635.218048
ΔH_f, kcal/mol:	-53.26
Dipole, Da:	8.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823367
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[6-amino-1-[[5-methyl-4-oxo-2-(propan-2-ylamino)-3,1-benzoxazin-6-yl]amino]-1-oxohexan-2-yl]-N-(4-chlorophenyl)sulfonylcarbamate

Drug info:

PubChemData

Smile

COC1=NC2C(=NC=N2)C(=O)N1.[Na]

DOS

IR

Vibrations