Chemical ID: 7967509

CCOC(=O)c1c[nH]c2c(c1=O)c(nn2c3ccccc3)c4ccccc4C
Chemical ID:
7967509
Name [?]:
ethyl 7-(o-tolyl)-5-oxo-9-phenyl-2,8,9-triazabicyclo[4.3.0]nona-3,7,10-triene-4-carboxylate
SMILES [?]:
CCOC(=O)c1c[nH]c2c(c1=O)c(nn2c3ccccc3)c4ccccc4C
InChi [?]:
InChI=1/C22H19N3O3/c1-3-28-22(27)17-13-23-21-18(20(17)26)19(16-12-8-7-9-14(16)2)24-25(21)15-10-5-4-6-11-15/h4-13H,3H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,19,18,20,25,24,26,17,21,23,7,27,16,22,6,10,13,11,9,4,8,14,15,12,5,3/E:(5,6)(10,11)/rA:28nCCOCOCCNCCCOCNNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;d11;s10;d13;s9s14;s15;s16;d17;s18;d19;d16s20;s13;s22;d23;s24;d25;d22s26;s27;/rC:-.0957,1.4937,-1.0896;-.0692,-.0338,-1.0062;-1.417,-.5304,-.7935;-1.6381,-1.8559,-.6877;-.7091,-2.6356,-.7703;-3.0025,-2.3586,-.4724;-4.0688,-1.4877,-.3821;-5.3224,-1.9188,-.1862;-5.6432,-3.2436,-.0617;-4.6505,-4.218,-.1362;-3.2627,-3.8044,-.3544;-2.3596,-4.621,-.4267;-5.3116,-5.5105,.0332;-6.5935,-5.2708,.1923;-6.8213,-3.8925,.1381;-8.0714,-3.2746,.27;-8.1752,-2.0417,.9005;-9.4092,-1.4349,1.0285;-10.5408,-2.0539,.5299;-10.4408,-3.2817,-.0985;-9.2089,-3.891,-.2347;-4.6586,-6.8413,.0263;-3.5176,-7.065,.7959;-2.9144,-8.3059,.7858;-3.4396,-9.3272,.0142;-4.5712,-9.1111,-.7511;-5.1862,-7.8755,-.745;-6.4192,-7.6417,-1.5794;

Chemical Details

Atom Count
Formula:C16H19NO
All Atoms:47
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.9817
Area:582.709
Solvation:-3.58605
Coulombic:-45.6577
Bond Count [?]
All:50
Single:39
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:373.405
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.91
LogP (Chemaxon):4.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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