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Chemical ID: 5701953
Chemical ID:
5701953
Name [?]:
4-[(3-ethoxy-4-methoxy-phenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILES [?]:
CCOc1cc(ccc1OC)C=C2CCCc3c2nc4ccccc4c3C(=O)O
InChi [?]:
InChI=1/C24H23NO4/c1-3-29-21-14-15(11-12-20(21)28-2)13-16-7-6-9-18-22(24(26)27)17-8-4-5-10-19(17)25-23(16)18/h4-5,8,10-14H,3,6-7,9H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,11,2,23,22,15,14,24,16,21,7,8,12,5,6,13,25,17,20,9,4,26,18,27,19,28,29,10,3/E:(26,27)/rA:29nCCOCCCCCCOCCCCCCCCNCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;w12;s13;s14;s15;s16;s13s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23NO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6346 |
Area: | 606.687 |
Solvation: | -5.53257 |
Coulombic: | -48.6042 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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