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Chemical ID: 7274459
Chemical ID:
7274459
Name [?]:
1-cyanoethyl 4-(2-furylmethylene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILES [?]:
CC(C#N)OC(=O)c1c2ccccc2nc3c1CCCC3=Cc4ccco4
InChi [?]:
InChI=1/C22H18N2O3/c1-14(13-23)27-22(25)20-17-8-2-3-10-19(17)24-21-15(6-4-9-18(20)21)12-16-7-5-11-26-16/h2-3,5,7-8,10-12,14H,4,6,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,19,25,20,24,10,18,13,26,22,3,2,21,23,9,17,14,8,16,6,4,15,7,27,5/rA:27cCCCNOCOCCCCCCCNCCCCCCCCCCCO/rB:s1;s2;t3;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;s19;s16s20;w21;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O3 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.86029 |
Area: | 548.249 |
Solvation: | -3.84594 |
Coulombic: | -34.6344 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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