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Chemical ID: 4807289
Chemical ID:
4807289
Name [?]:
None
SMILES [?]:
COC(=O)c1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCO
InChi [?]:
InChI=1/C22H19NO6/c1-28-22(27)14-9-7-13(8-10-14)18-17-19(25)15-5-2-3-6-16(15)29-20(17)21(26)23(18)11-4-12-24/h2-3,5-10,18,24H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,27,16,19,7,9,6,10,26,28,8,5,15,20,12,11,13,22,23,3,25,29,14,24,4,2,21/E:(7,8)(9,10)/rA:29cCOCOCCCCCCCCCOCCCCCCOCCONCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.98513 |
Area: | 610.284 |
Solvation: | -5.27197 |
Coulombic: | -71.5414 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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