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Chemical ID: 6884153
Chemical ID:
6884153
Name [?]:
None
SMILES [?]:
Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)Nc4cccc(c4Cl)Cl
InChi [?]:
InChI=1/C21H17Cl2NO4/c1-11-17(27-10-18(25)24-16-7-3-6-15(22)19(16)23)9-8-13-12-4-2-5-14(12)21(26)28-20(11)13/h3,6-9H,2,4-5,10H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,14,23,13,15,24,22,5,4,17,2,12,6,11,25,21,3,18,26,7,9,28,27,20,19,10,16,8/rA:28nCCCCCCCOCOCCCCCOCCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s11s14;s3;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17Cl2NO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3823 |
Area: | 612.762 |
Solvation: | -4.93674 |
Coulombic: | -47.671 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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