Geometry & MOs

Info

ID:	14093
PubChem CID:	403966
Reduced:	BrN3O6C29H40 (1)
Stoich.:	AB3C6D29E40 (1)
Weight, g/mol:	605.21005
ΔH_f, kcal/mol:	-198.99
Dipole, Da:	5.44
IP(EA), eV:	-8.61(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[(1R,9R,11R,12R,19R)-4-bromo-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]-3-methylpentanoate

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

CCC(C)[C@@H](C(=O)OC)NC(=O)C1([C@H]2[C@]3(CCN4[C@H]3[C@]([C@H]1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)Br)O

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

CCC(C)[C@@H](C(=O)OC)NC(=O)C1([C@H]2[C@]3(CCN4[C@H]3[C@]([C@H]1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)Br)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):