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Chemical ID: 4570401
Chemical ID:
4570401
Name [?]:
None
SMILES [?]:
Cc1c2c(cc3c1oc(=O)c4c3CCCCC4)c(co2)C(C)(C)C
InChi [?]:
InChI=1/C21H24O3/c1-12-18-16(17(11-23-18)21(2,3)4)10-15-13-8-6-5-7-9-14(13)20(22)24-19(12)15/h10-11H,5-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,23,24,15,14,16,13,17,5,19,2,12,11,6,4,18,3,7,9,21,10,20,8/E:(2,3,4)/rA:24nCCCCCCCOCOCCCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s14;s15;s11s16;s4;d18;s3s19;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98716 |
Area: | 500.442 |
Solvation: | -2.52389 |
Coulombic: | -27.5722 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 324.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.22 |
LogP (Chemaxon): | 6.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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