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Chemical ID: 6200762
Chemical ID:
6200762
Name [?]:
2-amino-5-oxo-4-(p-tolyl)-1-(1H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)C2C(=C(N(C3=C2C(=O)CCC3)c4nc[nH]n4)N)C#N
InChi [?]:
InChI=1/C19H18N6O/c1-11-5-7-12(8-6-11)16-13(9-20)18(21)25(19-22-10-23-24-19)14-3-2-4-15(26)17(14)16/h5-8,10,16H,2-4,21H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,3,7,4,6,25,21,2,5,9,12,14,8,13,10,19,26,24,20,22,23,11,15/E:(5,6)(7,8)/rA:26cCCCCCCCCCCNCCCOCCCCNCNNNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;s8d12;s13;d14;s14;s16;s12s17;s11;s19;d20;s21;d19s22;s10;s9;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N6O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23936 |
Area: | 512.108 |
Solvation: | -3.56334 |
Coulombic: | -49.6467 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.386 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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