Geometry & MOs

Info

ID:

420147

PubChem CID:

135111398

Reduced:

S2O5N9C37H53 (1)

Stoich.:

A2B5C9D37E53 (1)

Weight, g/mol:

314.174276

ΔHf, kcal/mol:

-166.67

Dipole, Da:

5.05

IP(EA), eV:

 -8.35(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)CC3=NC=CN3CC)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations