Geometry & MOs

Info

ID:	306297
PubChem CID:	125003652
Reduced:	O2N5C22H29 (1)
Stoich.:	A2B5C22D29 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	6.92
Dipole, Da:	2.35
IP(EA), eV:	-8.59(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone

Drug info:

PubChemData

Smile

CCN1C(=C(C=N1)CN2CCO[C@@H](C2)C3=NNC(=C3)CCOC4=CC=CC=C4)C

DOS

IR

Vibrations