Chemical ID: 7967465

CCOC(=O)c1c[nH]c2c(c1=O)c(nn2c3cccc(c3)C)c4ccc(cc4)C
Chemical ID:
7967465
Name [?]:
ethyl 9-(m-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(nn2c3cccc(c3)C)c4ccc(cc4)C
InChi [?]:
InChI=1/C23H21N3O3/c1-4-29-23(28)18-13-24-22-19(21(18)27)20(16-10-8-14(2)9-11-16)25-26(22)17-7-5-6-15(3)12-17/h5-13H,4H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,29,22,2,18,19,17,25,27,24,28,21,7,26,20,23,16,6,10,13,11,9,4,8,14,15,12,5,3/E:(8,9)(10,11)/rA:29nCCOCOCCNCCCOCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;d11;s10;d13;s9s14;s15;s16;d17;s18;d19;d16s20;s20;s13;s23;d24;s25;d26;d23s27;s26;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7043,-.4851,1.1784;.8475,-1.8097,1.3832;.3887,-2.6016,.5831;1.5584,-2.2966,2.5741;2.0802,-1.4115,3.4949;2.7326,-1.8281,4.5888;2.9316,-3.151,4.8783;2.4498,-4.1388,4.0226;1.7243,-3.7412,2.8141;1.284,-4.5699,2.0351;2.8227,-5.4253,4.6075;3.4722,-5.1698,5.7206;3.5518,-3.7866,5.908;4.1753,-3.1528,6.9903;4.8338,-1.9442,6.8038;5.4471,-1.3216,7.8729;5.4066,-1.9004,9.1284;4.7519,-3.1035,9.3173;4.1315,-3.7285,8.253;4.7105,-3.731,10.6868;2.5238,-6.766,4.0501;1.3292,-6.9895,3.3672;1.0566,-8.2395,2.85;1.9658,-9.2699,3.0086;3.1529,-9.0541,3.6853;3.4389,-7.8068,4.2018;1.6618,-10.633,2.4423;

Chemical Details

Atom Count
Formula:C13H20N2O2
All Atoms:50
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.858
Area:612.999
Solvation:-3.46702
Coulombic:-45.4956
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:5.35
LogP (Chemaxon):5.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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