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Chemical ID: 3852314
Chemical ID:
3852314
Name [?]:
allyl 6-amino-4-(2-chloro-7-methoxy-3-quinolyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(O1)N)C#N)c2cc3ccc(cc3nc2Cl)OC)C(=O)OCC=C
InChi [?]:
InChI=1/C21H18ClN3O4/c1-4-7-28-21(26)17-11(2)29-20(24)15(10-23)18(17)14-8-12-5-6-13(27-3)9-16(12)25-19(14)22/h4-6,8-9,18H,1,7,24H2,2-3H3
InChi Info:
AuxInfo=1/0/N:29,1,23,28,14,15,27,12,17,9,2,13,16,11,5,18,3,4,20,6,24,21,10,8,19,25,22,26,7/rA:29cCCCCCCONCNCCCCCCCCNCClOCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;t9;s4;s11;d12;s13;d14;s15;d16;s13s17;d18;d11s19;s20;s16;s22;s3;d24;s24;s26;s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4361 |
Area: | 591.971 |
Solvation: | -4.36321 |
Coulombic: | -59.9956 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.838 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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