Geometry & MOs

Info

ID:	165454
PubChem CID:	74552234
Reduced:	SN6O6C18H23 (1)
Stoich.:	AB6C6D18E23 (1)
Weight, g/mol:	450.132154
ΔH_f, kcal/mol:	-3.8
Dipole, Da:	4.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.908004
Charge, e:	0

Chem-info

IUPAC name:

1-(2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]thiourea

Drug info:

PubChemData

Smile

CC1=C2CCC(=[NH+]C(=S)NNC(=O)C(C)N3C=C(C(=N3)OC)[N+](=O)[O-])CC2OC(=C1)O

DOS

IR

Vibrations