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Chemical ID: 6540150
Chemical ID:
6540150
Name [?]:
3-bromo-N-[5-(1-naphthylmethyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1ccc2c(c1)cccc2Cc3cnc(s3)NC(=O)c4cccc(c4)Br
InChi [?]:
InChI=1/C21H15BrN2OS/c22-17-9-4-8-16(11-17)20(25)24-21-23-13-18(26-21)12-15-7-3-6-14-5-1-2-10-19(14)15/h1-11,13H,12H2,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,8,22,6,7,9,21,23,3,25,11,13,5,10,20,24,12,4,18,15,26,14,17,19,16/rA:26nCCCCCCCCCCCCCNCSNCOCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s12s15;s15;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15BrN2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4798 |
Area: | 581.953 |
Solvation: | -3.06908 |
Coulombic: | -29.3527 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 423.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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