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Chemical ID: 4758738
Chemical ID:
4758738
Name [?]:
2-(4-chlorophenyl)-3-hydroxy-chroman-4-one
SMILES [?]:
c1ccc2c(c1)C(=O)C(C(O2)c3ccc(cc3)Cl)O
InChi [?]:
InChI=1/C15H11ClO3/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,14-15,18H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,17,14,16,12,15,5,4,7,9,10,18,8,19,11/E:(5,6)(7,8)/rA:19cCCCCCCCOCCOCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4s10;s10;s12;d13;s14;d15;d12s16;s15;s9;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11ClO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.61864 |
Area: | 443.763 |
Solvation: | -3.47543 |
Coulombic: | -36.1251 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 274.699 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.5 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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