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Chemical ID: 4828030
Chemical ID:
4828030
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C(=O)C2C3C(C4N2C=Cc5c4cccc5)C(=O)NC3=O
InChi [?]:
InChI=1/C22H18N2O4/c1-28-14-8-6-13(7-9-14)20(25)19-17-16(21(26)23-22(17)27)18-15-5-3-2-4-12(15)10-11-24(18)19/h2-11,16-19H,1H3,(H,23,26,27)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,5,7,4,8,17,16,18,6,3,19,13,12,14,11,9,24,27,26,15,10,25,28,2/E:(6,7)(8,9)/rA:28cCOCCCCCCCOCCCCNCCCCCCCCCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s17;s14s18;d19;s20;d21;d18s22;s13;d24;s24;s12s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 7.7852 |
Area: | 531.957 |
Solvation: | -5.51372 |
Coulombic: | -49.507 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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