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Chemical ID: 7171939
Chemical ID:
7171939
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(o5)COc6ccc(cc6)F
InChi [?]:
InChI=1/C23H15FN6O2/c24-15-6-8-17(9-7-15)31-13-18-10-11-20(32-18)21-27-23-19-12-26-30(16-4-2-1-3-5-16)22(19)25-14-29(23)28-21/h1-12,14H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,28,30,27,31,21,20,10,24,17,29,4,26,22,9,19,14,8,12,32,18,11,13,15,16,7,25,23/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCNCCCNCNCNNCNCCCCOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;d19;s20;d21;s19s22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15FN6O2 |
All Atoms: | 47 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.736 |
Area: | 648.006 |
Solvation: | -5.46412 |
Coulombic: | -42.6407 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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