Geometry & MOs

Info

ID:

328298

PubChem CID:

126700623

Reduced:

S3O22N23C97H107 (1)

Stoich.:

A3B22C23D97E107 (1)

Weight, g/mol:

638.236305

ΔHf, kcal/mol:

-607.78

Dipole, Da:

12.81

IP(EA), eV:

 -8.18(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(6-ethoxy-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NCCCC(C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)NC(=O)OC1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)C1CCNCC1)C)C)C(=O)C)C

DOS

IR

Vibrations