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Chemical ID: 4568092
Chemical ID:
4568092
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C(C(=O)O)NC(=O)COc2ccc3c(c2)oc(=O)c4c3CCC4
InChi [?]:
InChI=1/C22H19NO6/c24-19(23-20(21(25)26)13-5-2-1-3-6-13)12-28-14-9-10-16-15-7-4-8-17(15)22(27)29-18(16)11-14/h1-3,5-6,9-11,20H,4,7-8,12H2,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,28,3,5,27,29,17,18,21,14,4,16,26,19,25,20,12,7,8,23,11,13,9,10,24,15,22/E:(2,3)(5,6)(25,26)/rA:29cCCCCCCCCOONCOCOCCCCCCOCOCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s7;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s23;s19d25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.83009 |
Area: | 612.006 |
Solvation: | -6.47005 |
Coulombic: | -74.6264 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.34 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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