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Chemical ID: 7211940
Chemical ID:
7211940
Name [?]:
None
SMILES [?]:
CC(=O)N1c2c3ccccc3ccc2C4=C(C1c5cc(c(c(c5)Cl)O)OC)C(=O)CC(C4)(C)C
InChi [?]:
InChI=1/C28H26ClNO4/c1-15(31)30-25(17-11-21(29)27(33)23(12-17)34-4)24-20(13-28(2,3)14-22(24)32)19-10-9-16-7-5-6-8-18(16)26(19)30/h5-12,25,33H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,34,27,9,8,10,7,12,13,23,19,32,30,2,11,18,6,14,15,22,28,20,16,17,5,21,31,24,4,3,29,25,26/E:(2,3)/rA:34cCCONCCCCCCCCCCCCCCCCCCCClOOCCOCCCCC/rB:s1;d2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;d12;d5s13;s14;d15;s4s16;s17;s18;d19;s20;d21;d18s22;s22;s21;s20;s26;s16;d28;s28;s30;s15s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26ClNO4 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79996 |
Area: | 627.747 |
Solvation: | -5.89371 |
Coulombic: | -48.0746 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 475.963 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.39 |
LogP (Chemaxon): | 5.21 |
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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