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Chemical ID: 4567712
Chemical ID:
4567712
Name [?]:
None
SMILES [?]:
CCc1c(c2cc3c(cc2oc1=O)occ3c4cccc(c4)OC)C
InChi [?]:
InChI=1/C21H18O4/c1-4-15-12(2)16-9-17-18(13-6-5-7-14(8-13)23-3)11-24-19(17)10-20(16)25-21(15)22/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,24,2,19,18,20,22,6,9,15,4,17,21,3,5,7,16,8,10,12,13,23,14,11/rA:25nCCCCCCCCCCOCOOCCCCCCCCOCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;s3s11;d12;s8;s14;s7d15;s16;s17;d18;s19;d20;d17s21;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.93397 |
Area: | 528.544 |
Solvation: | -4.27964 |
Coulombic: | -34.1138 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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