Geometry & MOs

Info

ID:

377704

PubChem CID:

134223768

Reduced:

NSH12C21 (2)

Stoich.:

ABC12D21 (2)

Weight, g/mol:

451.21543

ΔHf, kcal/mol:

188.77

Dipole, Da:

2.24

IP(EA), eV:

 -8.04(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methanol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)NC6=C5C=C7C8=CC=CC=C8SC7=C6)C9=C2C=C1C(=C9)C2=CC=CC=C2S1

DOS

IR

Vibrations