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Chemical ID: 3852313
Chemical ID:
3852313
Name [?]:
allyl 6-amino-4-(2-chloro-6,7-dimethyl-3-quinolyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILES [?]:
Cc1cc2cc(c(nc2cc1C)Cl)C3C(=C(OC(=C3C(=O)OCC=C)C)N)C#N
InChi [?]:
InChI=1/C22H20ClN3O3/c1-5-6-28-22(27)18-13(4)29-21(25)16(10-24)19(18)15-9-14-7-11(2)12(3)8-17(14)26-20(15)23/h5,7-9,19H,1,6,25H2,2-4H3
InChi Info:
AuxInfo=1/0/N:25,1,12,26,24,23,3,10,5,28,2,11,18,4,6,15,9,19,14,7,16,20,13,29,27,8,21,22,17/rA:29cCCCCCCCNCCCCClCCCOCCCOOCCCCNCN/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s7;s6;s14;d15;s16;s17;s14d18;s19;d20;s20;s22;s23;d24;s18;s16;s15;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7439 |
Area: | 591.089 |
Solvation: | -3.03332 |
Coulombic: | -53.4912 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.865 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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