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Chemical ID: 7967446
Chemical ID:
7967446
Name [?]:
8-(o-tolyl)-3-(p-tolyl)-2,6,7-triazabicyclo[4.3.0]nona-2,7,9-triene
SMILES [?]:
Cc1ccc(cc1)C2=Nc3cc(nn3CC2)c4ccccc4C
InChi [?]:
InChI=1/C20H19N3/c1-14-7-9-16(10-8-14)18-11-12-23-20(21-18)13-19(22-23)17-6-4-3-5-15(17)2/h3-10,13H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,20,19,21,18,3,7,4,6,16,15,11,2,22,5,17,8,12,10,9,13,14/E:(7,8)(9,10)/rA:23nCCCCCCCCNCCCNNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s11;d12;s10s13;s14;s8s15;s12;s17;d18;s19;d20;d17s21;s22;/rC:-.3975,1.494,-.02;-.293,-.0094,-.0243;-.374,-.7016,-1.22;-.2788,-2.0772,-1.2323;-.1,-2.7727,-.0324;-.0191,-2.0661,1.1716;-.1108,-.6902,1.1668;.0021,-4.2411,-.0366;-.0723,-4.8709,-1.177;-.066,-6.2311,-1.1719;.1183,-7.1225,-2.1927;.0428,-8.4158,-1.6421;-.1818,-8.3071,-.3451;-.2623,-6.9579,-.0225;-.5165,-6.3152,1.2705;.1939,-4.9543,1.2714;.19,-9.6878,-2.393;1.2432,-9.8521,-3.2903;1.3753,-11.0368,-3.9858;.4645,-12.06,-3.7934;-.5829,-11.9021,-2.9043;-.7209,-10.7236,-2.1988;-1.8628,-10.5528,-1.2303;
Chemical Details
Atom Count
Formula: | C10H12F3NO |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5932 |
Area: | 511.526 |
Solvation: | -2.19499 |
Coulombic: | -12.65 |
Bond Count [?]
All: | 45 |
Single: | 36 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.62 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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