Chemical ID: 4464045

Cc1cccc(c1C)OCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
4464045
Name [?]:
2-(2,3-dimethylphenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1cccc(c1C)OCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H17N3O4S/c1-12-5-3-8-17(13(12)2)26-10-18(23)21-19-20-16(11-27-19)14-6-4-7-15(9-14)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,8,4,21,3,20,22,5,24,10,17,2,7,19,23,16,6,11,14,15,13,25,12,26,27,9,18/E:(24,25)/CRV:22.5/rA:27nCCCCCCCCOCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17N3O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:5.17418
Area:607.113
Solvation:-10.0036
Coulombic:-45.6473
Bond Count [?]
All:29
Single:19
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:383.422
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.94
LogP (Chemaxon):5.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue