Chemical ID: 7967466

CCOC(=O)c1c[nH]c2c(c1=O)c(nn2c3ccccc3C)c4ccc(cc4)C
Chemical ID:
7967466
Name [?]:
ethyl 9-(o-tolyl)-5-oxo-7-(p-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-3,7,10-triene-4-carboxylate
SMILES [?]:
CCOC(=O)c1c[nH]c2c(c1=O)c(nn2c3ccccc3C)c4ccc(cc4)C
InChi [?]:
InChI=1/C23H21N3O3/c1-4-29-23(28)17-13-24-22-19(21(17)27)20(16-11-9-14(2)10-12-16)25-26(22)18-8-6-5-7-15(18)3/h5-13H,4H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,29,22,2,19,18,20,17,25,27,24,28,7,26,21,23,6,16,10,13,11,9,4,8,14,15,12,5,3/E:(9,10)(11,12)/rA:29nCCOCOCCNCCCOCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;d11;s10;d13;s9s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;d24;s25;d26;d23s27;s26;/rC:-.9034,1.4242,-.5104;-.7216,-.0927,-.4271;.0756,-.5472,-1.5523;.3662,-1.8566,-1.6873;-.0393,-2.6569,-.867;1.1733,-2.3167,-2.8264;1.6461,-1.4208,-3.7632;2.3838,-1.813,-4.8109;2.7247,-3.1197,-5.034;2.3053,-4.1162,-4.1556;1.5005,-3.7443,-2.9899;1.1104,-4.5814,-2.1932;2.8271,-5.3811,-4.6691;3.496,-5.1063,-5.766;3.4479,-3.7305,-6.0101;4.0518,-3.081,-7.0942;4.8198,-1.943,-6.8837;5.4143,-1.3052,-7.9545;5.2452,-1.7982,-9.2356;4.4814,-2.9308,-9.4485;3.8888,-3.5767,-8.3809;3.0567,-4.8114,-8.6137;2.6378,-6.7219,-4.0656;2.5872,-6.8646,-2.6798;2.4103,-8.1151,-2.1236;2.2837,-9.2258,-2.9384;2.3331,-9.0903,-4.3142;2.5038,-7.8441,-4.8818;2.0917,-10.5888,-2.3249;

Chemical Details

Atom Count
Formula:C11H16N2O
All Atoms:50
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.6486
Area:602.133
Solvation:-3.40474
Coulombic:-45.616
Bond Count [?]
All:53
Single:42
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:387.431
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.14
LogP (Chemaxon):5.06

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Experimental Annotations

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Descriptor Annotations

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