Geometry & MOs

Info

ID:

319645

PubChem CID:

126656913

Reduced:

S2P3N13O28C70H114 (1)

Stoich.:

A2B3C13D28E70F114 (1)

Weight, g/mol:

263.188529

ΔHf, kcal/mol:

-1419.49

Dipole, Da:

9.09

IP(EA), eV:

 -9.19(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-methyl-4-(propan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCNC(=O)CSC(C(=O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O

DOS

IR

Vibrations