Geometry & MOs

Info

ID:	150158
PubChem CID:	53789845
Reduced:	SF2N5O7H27C31 (1)
Stoich.:	AB2C5D7E27F31 (1)
Weight, g/mol:	442.119654
ΔH_f, kcal/mol:	-196.11
Dipole, Da:	16.61
IP(EA), eV:	-8.71(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CN1CC=NC1C2=C(C=CC(=C2)S(=O)(=O)C3=CC=C(C=C3)CCC(=O)O)OC4=C(C(=NC=C4F)OC5=CC(=C(N)N)C=CC5=O)F

DOS

IR

Vibrations