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Chemical ID: 4542281
Chemical ID:
4542281
Name [?]:
2-methyl-N-[(3,4,5-trimethoxyphenyl)methyleneamino]quinoline-3-carboxamide
SMILES [?]:
Cc1c(cc2ccccc2n1)C(=O)NN=Cc3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C21H21N3O4/c1-13-16(11-15-7-5-6-8-17(15)23-13)21(25)24-22-12-14-9-18(26-2)20(28-4)19(10-14)27-3/h5-12H,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,28,26,7,8,6,9,22,18,4,16,2,17,5,3,10,21,19,20,12,15,11,14,13,23,27,25/E:(2,3)(9,10)(18,19)(26,27)/rA:28nCCCCCCCCCCNCONNCCCCCCCOCOCOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s3;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s19;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.47668 |
Area: | 574.417 |
Solvation: | -7.88374 |
Coulombic: | -45.1231 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.75 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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