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Chemical ID: 4557387
Chemical ID:
4557387
Name [?]:
methyl 2-(3-benzo[1,3]dioxol-5-yl-4-oxo-6-propyl-chromen-7-yl)oxyacetate
SMILES [?]:
CCCc1cc2c(cc1OCC(=O)OC)occ(c2=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H20O7/c1-3-4-14-7-15-19(9-18(14)27-11-21(23)25-2)26-10-16(22(15)24)13-5-6-17-20(8-13)29-12-28-17/h5-10H,3-4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,3,22,23,5,26,8,17,11,28,21,4,6,18,24,9,7,25,12,19,13,20,14,16,10,29,27/rA:29nCCCCCCCCCOCCOOCOCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s7;s16;d17;s6s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20O7 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14694 |
Area: | 620.337 |
Solvation: | -6.36148 |
Coulombic: | -58.2733 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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