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Chemical ID: 4411155
Chemical ID:
4411155
Name [?]:
9-(3-chloro-4-hydroxy-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILES [?]:
c1cc(c(cc1C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4)Cl)O
InChi [?]:
InChI=1/C19H17ClO4/c20-11-9-10(7-8-12(11)21)17-18-13(22)3-1-5-15(18)24-16-6-2-4-14(23)19(16)17/h7-9,17,21H,1-6H2
InChi Info:
AuxInfo=1/0/N:11,21,12,20,10,22,1,2,5,6,4,3,13,18,9,16,7,8,17,23,24,14,19,15/E:(1,2)(3,4)(5,6)(13,14)(15,16)(18,19)(22,23)/rA:24nCCCCCCCCCCCCCOOCCCOCCCClO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s11;s8s12;d13;s9;s15;s7d16;s17;d18;s18;s20;s16s21;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68996 |
Area: | 486.655 |
Solvation: | -4.47641 |
Coulombic: | -37.1414 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 344.789 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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