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Chemical ID: 5787166
Chemical ID:
5787166
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)c2cc(nc3c2c4ccccc4cc3)C(=O)O
InChi [?]:
InChI=1/C22H17NO4/c1-26-19-10-8-14(11-20(19)27-2)16-12-18(22(24)25)23-17-9-7-13-5-3-4-6-15(13)21(16)17/h3-12H,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,10,20,19,21,18,23,5,24,4,7,12,22,6,17,11,15,13,3,8,16,25,14,26,27,2,9/E:(24,25)/rA:27nCOCCCCCCOCCCCNCCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;d11s15;s16;s17;d18;s19;d20;d17s21;s22;s15d23;s13;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8942 |
Area: | 538.727 |
Solvation: | -5.57398 |
Coulombic: | -49.8995 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.43 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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