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Chemical ID: 4325037
Chemical ID:
4325037
Name [?]:
N-[5-[(4-bromophenyl)methyl]thiazol-2-yl]-2-chloro-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2ncc(s2)Cc3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C17H12BrClN2OS/c18-12-7-5-11(6-8-12)9-13-10-20-17(23-13)21-16(22)14-3-1-2-4-15(14)19/h1-8,10H,9H2,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,21,18,20,15,12,16,19,13,5,4,7,10,22,23,11,9,8,14/E:(5,6)(7,8)/rA:23nCCCCCCCONCNCCSCCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s16;d17;s18;d19;d16s20;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrClN2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7794 |
Area: | 557.949 |
Solvation: | -3.16935 |
Coulombic: | -28.3345 |
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: | 4.37 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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