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Chemical ID: 4854297
Chemical ID:
4854297
Name [?]:
[3-(4-chlorophenyl)-4-oxo-chromen-7-yl] thiophene-2-carboxylate
SMILES [?]:
c1cc(sc1)C(=O)Oc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H11ClO4S/c21-13-5-3-12(4-6-13)16-11-24-17-10-14(7-8-15(17)19(16)22)25-20(23)18-2-1-9-26-18/h1-11H
InChi Info:
AuxInfo=1/0/N:1,2,21,25,22,24,10,11,5,14,16,20,23,9,12,17,13,3,18,6,26,19,7,15,8,4/E:(3,4)(5,6)/rA:26nCCCSCCOOCCCCCCOCCCOCCCCCCCl/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s12s17;d18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11ClO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4821 |
Area: | 580.893 |
Solvation: | -3.04021 |
Coulombic: | -38.1171 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.818 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.69 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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