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Chemical ID: 6896651
Chemical ID:
6896651
Name [?]:
2-(2-chlorophenyl)-3-methoxy-chromen-4-one
SMILES [?]:
COc1c(=O)c2ccccc2oc1c3ccccc3Cl
InChi [?]:
InChI=1/C16H11ClO3/c1-19-16-14(18)11-7-3-5-9-13(11)20-15(16)10-6-2-4-8-12(10)17/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,8,17,9,15,7,18,10,14,6,19,11,4,13,3,20,5,2,12/rA:20nCOCCOCCCCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d3s12;s13;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClO3 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.3519 |
Area: | 441.032 |
Solvation: | -2.67389 |
Coulombic: | -28.1125 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.709 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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