Geometry & MOs

Info

ID:	391169
PubChem CID:	135003330
Reduced:	Cl2P2N4O7C18H32 (1)
Stoich.:	A2B2C4D7E18F32 (1)
Weight, g/mol:	387.119461
ΔH_f, kcal/mol:	-337.93
Dipole, Da:	5.08
IP(EA), eV:	-8.95(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S,3S)-2-(1H-indol-3-yl)-4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

Drug info:

PubChemData

Smile

CC(OP(=O)(OC(C)C)/C(=C/NC1=NON=C1N/C=C(\Cl)/P(=O)(OC(C)C)OC(C)C)/Cl)C

DOS

IR

Vibrations