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Chemical ID: 7336969
Chemical ID:
7336969
Name [?]:
3-(3-bromophenoxy)-N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-propanamide
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)CCOc3cccc(c3)Br
InChi [?]:
InChI=1/C20H19BrN2O4S/c1-25-17-7-6-13(10-18(17)26-2)16-12-28-20(22-16)23-19(24)8-9-27-15-5-3-4-14(21)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,24,25,23,5,4,19,20,7,27,12,6,26,22,11,3,8,17,14,28,15,16,18,2,9,21,13/rA:28nCOCCCCCCOCCCSCNNCOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19BrN2O4S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55114 |
Area: | 649.491 |
Solvation: | -6.68613 |
Coulombic: | -47.6829 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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