Geometry & MOs

Info

ID:	134382
PubChem CID:	51688538
Reduced:	ClSN5C15H15 (1)
Stoich.:	ABC5D15E15 (1)
Weight, g/mol:	401.0375
ΔH_f, kcal/mol:	120.17
Dipole, Da:	7.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933518
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

Drug info:

PubChemData

Smile

CC(C)CC1=CC(=NN1)C2=NN=C(N2C3=CC=C(C=C3)Cl)[S-]

DOS

IR

Vibrations