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Chemical ID: 4324070
Chemical ID:
4324070
Name [?]:
4-bromo-N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-benzamide
SMILES [?]:
c1cc(cc(c1)Cl)Cc2cnc(s2)NC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C17H12BrClN2OS/c18-13-6-4-12(5-7-13)16(22)21-17-20-10-15(23-17)9-11-2-1-3-14(19)8-11/h1-8,10H,9H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,22,19,21,4,8,10,3,17,20,5,9,15,12,23,7,11,14,16,13/E:(4,5)(6,7)/rA:23nCCCCCCClCCCNCSNCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrClN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4033 |
Area: | 570.298 |
Solvation: | -2.85414 |
Coulombic: | -28.8517 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 407.713 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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