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Chemical ID: 4559286
Chemical ID:
4559286
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C4CC5C(CCC(C5C(=O)O)O)CN4CC3
InChi [?]:
InChI=1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,25,24,11,22,13,5,7,12,4,10,16,17,8,18,9,23,21,19,20/E:(24,25)/rA:25cCCCCCCCCNCCCCCCCCCOOOCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;s13;s14;s15;s12s16;s17;d18;s18;s16;s13;s10s22;s23;s7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 8.63082 |
Area: | 503.94 |
Solvation: | -3.96767 |
Coulombic: | -59.0513 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 340.416 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | -0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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