Geometry & MOs

Info

ID:	425017
PubChem CID:	135124872
Reduced:	S2N5O5C29H35 (1)
Stoich.:	A2B5C5D29E35 (1)
Weight, g/mol:	314.13789
ΔH_f, kcal/mol:	-111.11
Dipole, Da:	8.27
IP(EA), eV:	-9.1(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)C=CN=C2)CC3=C(SC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations