Geometry & MOs

Info

ID:	41076
PubChem CID:	8145214
Reduced:	OSN6C22H29 (1)
Stoich.:	ABC6D22E29 (1)
Weight, g/mol:	265.107593
ΔH_f, kcal/mol:	80.08
Dipole, Da:	3.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785527
Charge, e:	0

Chem-info

IUPAC name:

1-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]tetrazol-5-amine

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(N=N3)C4=C(C=CC(=C4)C)C

DOS

IR

Vibrations