Geometry & MOs

Info

ID:	432316
PubChem CID:	135172449
Reduced:	SO3N4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-39.05
Dipole, Da:	2.26
IP(EA), eV:	-9.06(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(9-hydroxy-4-methyl-5-prop-2-enyl-2,3,4,5-tetrahydro-[1,3]diazepino[2,1-b][1,3]benzothiazol-3-yl)-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CC1=NOC(=C1)[C@H](C)CN2C[C@@H](C[C@H]2C(=O)NCC3=CC=C(C=C3)C4=C(N=CS4)C)O

DOS

IR

Vibrations