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Chemical ID: 7094945
Chemical ID:
7094945
Name [?]:
N-(5-benzothiazol-2-yl-2-methoxy-phenyl)-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)Nc2cc(ccc2OC)c3nc4ccccc4s3
InChi [?]:
InChI=1/C22H18N2O2S/c1-14-7-3-4-8-16(14)21(25)23-18-13-15(11-12-19(18)26-2)22-24-17-9-5-6-10-20(17)27-22/h3-13H,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,18,4,5,23,24,3,6,22,25,14,15,12,2,13,7,21,11,16,26,8,19,10,20,9,17,27/rA:27nCCCCCCCCONCCCCCCOCCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s13;d19;s20;s21;d22;s23;d24;d21s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.44 |
Area: | 583.327 |
Solvation: | -3.14314 |
Coulombic: | -38.0307 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.79 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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