Geometry & MOs

Info

ID:	427815
PubChem CID:	135163508
Reduced:	O2N3C29H33 (1)
Stoich.:	A2B3C29D33 (1)
Weight, g/mol:	617.33659
ΔH_f, kcal/mol:	-9.18
Dipole, Da:	3.71
IP(EA), eV:	-8.78(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (2S,3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1=C(C=CC(=C1)[C@H](C2=C(C3=C(C=C2)N(N=N3)CC)C)[C@H](C)C(=O)OCC4=CC=CC=C4)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1=C(C=CC(=C1)[C@H](C2=C(C3=C(C=C2)N(N=N3)CC)C)[C@H](C)C(=O)OCC4=CC=CC=C4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):