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Chemical ID: 4567921
Chemical ID:
4567921
Name [?]:
None
SMILES [?]:
CCc1c(c2cc3c(cc2oc1=O)oc(c3c4ccccc4)C)C
InChi [?]:
InChI=1/C21H18O3/c1-4-15-12(2)16-10-17-19(11-18(16)24-21(15)22)23-13(3)20(17)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,23,2,20,19,21,18,22,6,9,4,15,17,3,5,7,10,8,16,12,13,14,11/E:(6,7)(8,9)/rA:24nCCCCCCCCCCOCOOCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;s3s11;d12;s8;s14;s7d15;s16;s17;d18;s19;d20;d17s21;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0433 |
Area: | 511.118 |
Solvation: | -2.73462 |
Coulombic: | -27.9667 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 318.366 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.87 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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