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Chemical ID: 5776188
Chemical ID:
5776188
Name [?]:
None
SMILES [?]:
CC12CCC3C(C1CCC2(C)O)CCC4C3(Cc5conc5C4)C
InChi [?]:
InChI=1/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,1,11,14,13,4,8,3,9,23,17,19,18,15,6,5,7,22,16,2,10,21,12,20/rA:24cCCCCCCCCCCCOCCCCCCCONCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;s10;s6;s13;s14;s5s15;s16;s17;d18;s19;s20;s18d21;s15s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31NO2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 8.96778 |
Area: | 478.399 |
Solvation: | -2.99218 |
Coulombic: | -21.438 |
Bond Count [?]
All: | 28 |
Single: | 26 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 329.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.4 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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