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Chemical ID: 4100107
Chemical ID:
4100107
Name [?]:
None
SMILES [?]:
Cc1c2cc3c(coc3c(c2oc(=O)c1CC(=O)O)C)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C25H18O5/c1-13-18-10-20-21(17-8-7-15-5-3-4-6-16(15)9-17)12-29-23(20)14(2)24(18)30-25(28)19(13)11-22(26)27/h3-10,12H,11H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,20,26,27,25,28,23,22,30,4,16,7,2,10,24,29,21,3,15,5,6,17,9,11,13,18,19,14,8,12/E:(26,27)/rA:30nCCCCCCCOCCCOCOCCCOOCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s7;s5s8;d9;d3s10;s11;s12;d13;d2s13;s15;s16;d17;s17;s10;s6;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4649 |
Area: | 595.829 |
Solvation: | -4.43086 |
Coulombic: | -52.6857 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 398.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.87 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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