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Chemical ID: 7966426
Chemical ID:
7966426
Name [?]:
(4-methoxyphenyl)-[5-methyl-3-(8-phenyl-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-4-yl)-benzofuran-2-yl]-methanone
SMILES [?]:
Cc1ccc2c(c1)c(c(o2)C(=O)c3ccc(cc3)OC)c4ccn5c(n4)cc(n5)c6ccccc6
InChi [?]:
InChI=1/C29H21N3O3/c1-18-8-13-25-22(16-18)27(29(35-25)28(33)20-9-11-21(34-2)12-10-20)23-14-15-32-26(30-23)17-24(31-32)19-6-4-3-5-7-19/h3-17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,33,32,34,31,35,3,14,18,15,17,4,22,23,7,27,2,30,13,16,6,21,28,5,25,8,11,9,26,29,24,12,19,10/E:(4,5)(6,7)(9,10)(11,12)/rA:35nCCCCCCCCCOCOCCCCCCOCCCCNCNCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s8;s21;d22;s23;s24;d21s25;d25;s27;s24d28;s28;s30;d31;s32;d33;d30s34;/rC:-.1075,1.4657,-.1318;-.0723,-.0404,-.0939;-.0923,-.7612,-1.2799;-.0603,-2.1387,-1.267;-.0073,-2.8195,-.0551;.0128,-2.0828,1.1417;-.015,-.6887,1.1081;.0682,-3.078,2.2231;.0767,-4.3113,1.5936;.0318,-4.1295,.2589;.1262,-5.6103,2.2722;1.1978,-6.0827,2.6053;-1.123,-6.3452,2.5515;-2.3436,-5.8604,2.072;-3.5065,-6.5489,2.3347;-3.4683,-7.7244,3.0762;-2.2567,-8.21,3.5549;-1.0884,-7.531,3.2914;-4.6171,-8.3995,3.3337;-4.2573,-9.5479,4.1044;.1072,-2.8167,3.6764;.0412,-3.8943,4.5907;.0779,-3.64,5.9177;.1783,-2.3459,6.3482;.2404,-1.3219,5.4348;.2094,-1.5761,4.1223;.3367,-.1381,6.1553;.3312,-.4686,7.5117;.237,-1.7822,7.6283;.417,.4955,8.637;.5074,1.862,8.3814;.587,2.7542,9.4316;.5771,2.2937,10.7358;.4879,.9379,10.9952;.4016,.0375,9.9527;
Chemical Details
Atom Count
Formula: | C11H16N2O2 |
All Atoms: | 56 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6445 |
Area: | 691.223 |
Solvation: | -4.63603 |
Coulombic: | -37.1661 |
Bond Count [?]
All: | 61 |
Single: | 46 |
Double: | 15 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.495 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.91 |
LogP (Chemaxon): | 6.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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