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Chemical ID: 4562094
Chemical ID:
4562094
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CNC(=O)c2c(c3cccc4c3n(c2=O)CCC4)O
InChi [?]:
InChI=1/C22H22N2O5/c1-28-16-9-8-13(11-17(16)29-2)12-23-21(26)18-20(25)15-7-3-5-14-6-4-10-24(19(14)15)22(18)27/h3,5,7-9,11,25H,4,6,10,12H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,10,19,27,20,28,18,5,4,26,7,11,6,21,17,3,8,15,22,16,13,24,12,23,29,14,25,2,9/rA:29nCOCCCCCCOCCNCOCCCCCCCCNCOCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;d15;s16;s17;d18;s19;d20;d17s21;s22;s15s23;d24;s23;s26;s21s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51788 |
Area: | 603.356 |
Solvation: | -6.56602 |
Coulombic: | -67.9466 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.421 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.53 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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