Geometry & MOs

Info

ID:	176651
PubChem CID:	76079395
Reduced:	S4O5N7C20H21 (1)
Stoich.:	A4B5C7D20E21 (1)
Weight, g/mol:	268.219101
ΔH_f, kcal/mol:	-29.95
Dipole, Da:	5.42
IP(EA), eV:	-8.78(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1,4a-trimethyl-7-propan-2-yl-5,6-didehydro-2,3,4,4b,10,10a-hexahydrophenanthrene

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)C(=O)O)SC4=C(C=NC=C4)CSCCN

DOS

IR

Vibrations