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Chemical ID: 7966513
Chemical ID:
7966513
Name [?]:
4-[8-(4-chlorophenyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-4-yl]-3-(4-fluorophenyl)-chromen-2-one
SMILES [?]:
c1ccc2c(c1)c(c(c(=O)o2)c3ccc(cc3)F)c4ccn5c(n4)cc(n5)c6ccc(cc6)Cl
InChi [?]:
InChI=1/C27H15ClFN3O2/c28-18-9-5-16(6-10-18)22-15-24-30-21(13-14-32(24)31-22)26-20-3-1-2-4-23(20)34-27(33)25(26)17-7-11-19(29)12-8-17/h1-15H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,29,33,13,17,30,32,14,16,20,21,25,28,12,31,15,5,19,26,4,23,8,7,9,34,18,24,27,22,10,11/E:(5,6)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCCOOCCCCCCFCCCNCNCCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s4s9;s8;s12;d13;s14;d15;d12s16;s15;s7;s19;d20;s21;s22;d19s23;d23;s25;s22d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:-.0169,1.3722,-.0647;1.1718,2.0874,-.0714;2.385,1.4328,-.0626;2.4275,.043,-.0463;1.2251,-.6808,-.0389;.0018,-.0042,-.0485;1.264,-2.1529,-.0216;2.512,-2.7725,-.0131;3.7126,-1.9329,-.0218;4.8114,-2.4566,-.015;3.6175,-.5951,-.0372;2.6224,-4.2471,.0048;2.1596,-4.9709,1.1053;2.2651,-6.3459,1.1168;2.8292,-7.0092,.0385;3.2906,-6.2956,-1.0564;3.1845,-4.9208,-1.0811;2.9301,-8.3564,.0549;.0194,-2.9475,-.013;-.16,-3.9908,-.9517;-1.3045,-4.71,-.9315;-2.2643,-4.4134,-.0038;-2.059,-3.3937,.8941;-.9247,-2.6873,.8756;-3.1889,-3.327,1.7003;-4.0714,-4.3199,1.2722;-3.5229,-4.9675,.2581;-5.405,-4.6028,1.8589;-5.8739,-3.842,2.9278;-7.1146,-4.1088,3.47;-7.8929,-5.1306,2.9535;-7.4312,-5.8896,1.8918;-6.1945,-5.6263,1.3388;-9.4528,-5.4615,3.6397;
Chemical Details
Atom Count
Formula: | C9H12IN3 |
All Atoms: | 49 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1191 |
Area: | 657.628 |
Solvation: | -4.32155 |
Coulombic: | -35.9964 |
Bond Count [?]
All: | 54 |
Single: | 39 |
Double: | 15 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 467.878 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.34 |
LogP (Chemaxon): | 7.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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