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Chemical ID: 7967245
Chemical ID:
7967245
Name [?]:
9-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-phenyl-2,8,9-triazabicyclo[4.3.0]nona-2,7,10-triene
SMILES [?]:
COc1ccc(cc1)C2=Nc3c(c(nn3c4ccc(cc4)Cl)c5ccccc5)CC2
InChi [?]:
InChI=1/C25H20ClN3O/c1-30-21-13-7-17(8-14-21)23-16-15-22-24(18-5-3-2-4-6-18)28-29(25(22)27-23)20-11-9-19(26)10-12-20/h2-14H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,5,7,18,20,17,21,4,8,29,30,6,23,19,16,3,12,9,13,11,22,10,14,15,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCCNCCCNNCCCCCCClCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s13;s23;d24;s25;d26;d23s27;s12;s9s29;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6464,-.3815,-1.1318;1.1358,.5835,-2.0043;1.79,.2059,-3.1555;1.9622,-1.1521,-3.4462;1.468,-2.1198,-2.5642;.8195,-1.7316,-1.4133;2.6595,-1.5609,-4.6743;3.1099,-.6295,-5.4686;3.6829,-.9861,-6.6485;3.5413,-2.2671,-7.1665;4.2354,-2.3195,-8.3709;4.7652,-1.129,-8.5949;4.4243,-.2752,-7.5333;4.7862,1.0719,-7.4105;3.9125,1.9758,-6.8201;4.2718,3.3038,-6.7003;5.501,3.7343,-7.1682;6.3735,2.8356,-7.7569;6.0217,1.5053,-7.8737;5.9492,5.4046,-7.017;4.3598,-3.507,-9.2525;4.4364,-4.7835,-8.6993;4.5515,-5.8843,-9.5238;4.5912,-5.722,-10.8969;4.5155,-4.4571,-11.4514;4.3945,-3.3497,-10.6365;2.7429,-3.3273,-6.4509;2.8214,-3.0284,-4.9456;
Chemical Details
Atom Count
Formula: | C13H19NO |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4178 |
Area: | 636.199 |
Solvation: | -3.48722 |
Coulombic: | -21.5589 |
Bond Count [?]
All: | 54 |
Single: | 42 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.899 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.82 |
LogP (Chemaxon): | 6.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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