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Chemical ID: 6204234
Chemical ID:
6204234
Name [?]:
2-amino-7,7-dimethyl-5-oxo-4-phenyl-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(N2c3nc[nH]n3)N)C#N)c4ccccc4)C(=O)C1)C
InChi [?]:
InChI=1/C20H20N6O/c1-20(2)8-14-17(15(27)9-20)16(12-6-4-3-5-7-12)13(10-21)18(22)26(14)19-23-11-24-25-19/h3-7,11,16H,8-9,22H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,27,21,20,22,19,23,3,26,16,12,18,7,4,24,6,5,8,10,2,17,15,11,13,14,9,25/E:(1,2)(4,5)(6,7)/rA:27cCCCCCCCCNCNCNNNCNCCCCCCCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s9;s10;d11;s12;d10s13;s8;s7;t16;s6;s18;d19;s20;d21;d18s22;s5;d24;s2s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N6O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.6313 |
Area: | 522.085 |
Solvation: | -3.42081 |
Coulombic: | -50.7145 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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