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Chemical ID: 6611491
Chemical ID:
6611491
Name [?]:
N-[4-(2,4-dichlorophenyl)-5-methyl-thiazol-2-yl]-4-nitro-benzamide
SMILES [?]:
Cc1c(nc(s1)NC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C17H11Cl2N3O3S/c1-9-15(13-7-4-11(18)8-14(13)19)20-17(26-9)21-16(23)10-2-5-12(6-3-10)22(24)25/h2-8H,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,11,15,21,12,14,20,23,2,10,22,13,19,24,3,8,5,26,25,4,7,16,9,17,18,6/E:(2,3)(5,6)(24,25)/CRV:22.5/rA:26nCCCNCSNCOCCCCCCN+OO-CCCCCCClCl/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s3;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11Cl2N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.93929 |
Area: | 604.111 |
Solvation: | -8.16349 |
Coulombic: | -39.7185 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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