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Chemical ID: 6781852
Chemical ID:
6781852
Name [?]:
None
SMILES [?]:
COc1ccc(cc1NC(=O)c2cc3c4ccccc4ccc3oc2=O)Cl
InChi [?]:
InChI=1/C21H14ClNO4/c1-26-19-9-7-13(22)10-17(19)23-20(24)16-11-15-14-5-3-2-4-12(14)6-8-18(15)27-21(16)25/h2-11H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,21,5,22,4,7,13,20,6,15,14,12,8,23,3,10,25,27,9,11,26,2,24/rA:27nCOCCCCCCNCOCCCCCCCCCCCCOCOCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;d14s22;s23;s12s24;d25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClNO4 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63133 |
Area: | 569.967 |
Solvation: | -4.61785 |
Coulombic: | -48.2878 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.793 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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