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Chemical ID: 7217996
Chemical ID:
7217996
Name [?]:
None
SMILES [?]:
Cn1c2c(cn1)c3nc(nn3cn2)c4ccc(cc4)COc5ccc6ccccc6c5
InChi [?]:
InChI=1/C24H18N6O/c1-29-23-21(13-26-29)24-27-22(28-30(24)15-25-23)18-8-6-16(7-9-18)14-31-20-11-10-17-4-2-3-5-19(17)12-20/h2-13,15H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,28,26,29,16,18,15,19,24,23,31,5,20,12,17,25,14,30,22,4,9,3,7,13,6,8,10,2,11,21/E:(6,7)(8,9)/rA:31nCNCCCNCNCNNCNCCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s4;d7;s8;d9;s7s10;s11;s3d12;s9;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N6O |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9795 |
Area: | 637.197 |
Solvation: | -3.95048 |
Coulombic: | -32.2068 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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