Geometry & MOs

Info

ID:

169128

PubChem CID:

75067874

Reduced:

N9O13C40H63 (1)

Stoich.:

A9B13C40D63 (1)

Weight, g/mol:

375.171355

ΔHf, kcal/mol:

-638.25

Dipole, Da:

8.8

IP(EA), eV:

 -9.06(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-chloropyrazol-1-yl)methyl]-9-methoxy-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N

DOS

IR

Vibrations