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Chemical ID: 5459124
Chemical ID:
5459124
Name [?]:
N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-4-pentoxy-benzamide
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C22H22Cl2N2O2S/c1-2-3-4-11-28-18-8-5-15(6-9-18)21(27)26-22-25-14-19(29-22)13-16-12-17(23)7-10-20(16)24/h5-10,12,14H,2-4,11,13H2,1H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,9,11,25,8,12,26,5,23,21,18,10,22,24,7,19,27,13,16,29,28,17,15,14,6,20/E:(5,6)(8,9)/rA:29nCCCCCOCCCCCCCONCNCCSCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22Cl2N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4114 |
Area: | 702.647 |
Solvation: | -4.15479 |
Coulombic: | -36.5657 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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