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Chemical ID: 4758739
Chemical ID:
4758739
Name [?]:
(4-oxo-2-phenyl-chroman-3-yl) butanoate
SMILES [?]:
CCCC(=O)OC1C(Oc2ccccc2C1=O)c3ccccc3
InChi [?]:
InChI=1/C19H18O4/c1-2-8-16(20)23-19-17(21)14-11-6-7-12-15(14)22-18(19)13-9-4-3-5-10-13/h3-7,9-12,18-19H,2,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,13,12,3,19,23,14,11,18,15,10,4,16,8,7,5,17,9,6/E:(4,5)(9,10)/rA:23cCCCCOOCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s7s15;d16;s8;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.60789 |
Area: | 511.159 |
Solvation: | -3.1711 |
Coulombic: | -38.4803 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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