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Chemical ID: 5269738
Chemical ID:
5269738
Name [?]:
4-(chloromethyl)-6-hydroxy-7-phenyl-chromen-2-one
SMILES [?]:
c1ccc(cc1)c2cc3c(cc2O)c(cc(=O)o3)CCl
InChi [?]:
InChI=1/C16H11ClO3/c17-9-11-6-16(19)20-15-8-12(14(18)7-13(11)15)10-4-2-1-3-5-10/h1-8,18H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,15,11,8,19,4,14,7,10,12,9,16,20,13,17,18/E:(2,3)(4,5)/rA:20nCCCCCCCCCCCCOCCCOOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;s10;d14;s15;d16;s9s16;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12399 |
Area: | 462.63 |
Solvation: | -3.44175 |
Coulombic: | -35.8927 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 286.709 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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