Geometry & MOs

Info

ID:	424809
PubChem CID:	135124020
Reduced:	NOC4H5 (2)
Stoich.:	ABC4D5 (2)
Weight, g/mol:	597.217653
ΔH_f, kcal/mol:	3.46
Dipole, Da:	5.86
IP(EA), eV:	-9.26(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C2=NON=C2C=C1)C.O

DOS

IR

Vibrations