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Chemical ID: 6439494
Chemical ID:
6439494
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OC)Br
InChi [?]:
InChI=1/C24H21BrN2O2/c1-15-3-5-16(6-4-15)21-14-22-20-13-18(25)9-12-23(20)29-24(27(22)26-21)17-7-10-19(28-2)11-8-17/h3-13,22,24H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,3,7,4,6,22,26,16,23,25,17,14,12,2,5,21,15,24,13,8,11,18,20,29,9,10,27,19/E:(3,4)(5,6)(7,8)(10,11)/rA:29cCCCCCCCCNNCCCCCCCCOCCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s18;s10s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.728 |
Area: | 609.365 |
Solvation: | -4.50612 |
Coulombic: | -23.0885 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 449.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.56 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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