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Chemical ID: 7966419
Chemical ID:
7966419
Name [?]:
(4-chlorophenyl)-[3-[8-(4-methoxyphenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-3-yl]benzofuran-2-yl]-methanone
SMILES [?]:
COc1ccc(cc1)c2cc3nc(ccn3n2)c4c5ccccc5oc4C(=O)c6ccc(cc6)Cl
InChi [?]:
InChI=1/C28H18ClN3O3/c1-34-20-12-8-17(9-13-20)23-16-25-30-22(14-15-32(25)31-23)26-21-4-2-3-5-24(21)35-28(26)27(33)18-6-10-19(29)11-7-18/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,30,34,5,7,31,33,4,8,14,15,10,6,29,32,3,19,13,9,24,11,18,27,26,35,12,17,16,28,2,25/E:(6,7)(8,9)(10,11)(12,13)/rA:35nCOCCCCCCCCCNCCCNNCCCCCCCOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s13;d14;s11s15;d9s16;s13;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:.5979,1.24,.4359;.7221,-.1835,.4457;1.2625,-.5388,-.7493;1.5786,.4375,-1.6844;2.1272,.0799,-2.8981;2.3646,-1.2629,-3.1853;2.0467,-2.2407,-2.2446;1.5028,-1.8768,-1.0306;2.9544,-1.6509,-4.4907;3.2348,-2.9557,-4.9009;3.7752,-2.8866,-6.1788;4.2112,-3.8274,-7.023;4.6917,-3.4997,-8.2106;4.7492,-2.141,-8.6005;4.3089,-1.1883,-7.7485;3.817,-1.5586,-6.5276;3.2957,-.8186,-5.4596;5.169,-4.5525,-9.1301;6.4292,-4.5671,-9.8878;7.5055,-3.6864,-9.9954;8.5583,-3.9985,-10.8095;8.5616,-5.1857,-11.5287;7.5074,-6.0682,-11.4353;6.4256,-5.7711,-10.6129;5.2825,-6.4268,-10.3303;4.526,-5.7356,-9.4547;3.2233,-6.1633,-8.9361;2.5695,-5.411,-8.2374;2.7039,-7.508,-9.2616;3.5082,-8.4245,-9.9432;3.0178,-9.6774,-10.2439;1.7301,-10.0281,-9.872;.9276,-9.1236,-9.1959;1.4086,-7.8698,-8.8838;1.1195,-11.6073,-10.2554;
Chemical Details
Atom Count
Formula: | C12H19NO |
All Atoms: | 53 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8731 |
Area: | 702.473 |
Solvation: | -4.68877 |
Coulombic: | -37.6396 |
Bond Count [?]
All: | 58 |
Single: | 43 |
Double: | 15 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 479.914 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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