Geometry & MOs

Info

ID:	418985
PubChem CID:	135107261
Reduced:	N6O6C35H44 (1)
Stoich.:	A6B6C35D44 (1)
Weight, g/mol:	551.267859
ΔH_f, kcal/mol:	-202.52
Dipole, Da:	5.57
IP(EA), eV:	-8.11(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-(pyridin-3-ylmethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

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

C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N1)C(=O)C3=CC4=C(N3C)C=CC(=C4)OC)CC5=CC=CC=C5)C(C)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

C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N1)C(=O)C3=CC4=C(N3C)C=CC(=C4)OC)CC5=CC=CC=C5)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):