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Chemical ID: 6504499
Chemical ID:
6504499
Name [?]:
1-(5-chloro-2,4-dihydroxy-phenyl)propan-1-one
SMILES [?]:
CCC(=O)c1cc(c(cc1O)O)Cl
InChi [?]:
InChI=1/C9H9ClO3/c1-2-7(11)5-3-6(10)9(13)4-8(5)12/h3-4,12-13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,9,5,7,3,10,8,13,4,11,12/rA:13nCCCOCCCCCCOOCl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s8;s7;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9ClO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.9087 |
Area: | 358.092 |
Solvation: | -4.0436 |
Coulombic: | -38.1334 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 200.619 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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