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Chemical ID: 7216814
Chemical ID:
7216814
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)OCc2ccc(o2)c3nc4c5cnn(c5ncn4n3)c6ccccc6
InChi [?]:
InChI=1/C24H18N6O3/c1-31-17-7-9-18(10-8-17)32-14-19-11-12-21(33-19)22-27-24-20-13-26-30(16-5-3-2-4-6-16)23(20)25-15-29(24)28-22/h2-13,15H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,29,33,4,8,5,7,12,13,20,10,25,28,3,6,11,19,14,16,23,18,24,21,17,27,26,22,2,9,15/E:(3,4)(5,6)(7,8)(9,10)/rA:33nCOCCCCCCOCCCCCOCNCCCNNCNCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;s19;d20;s21;d19s22;s23;d24;s18s25;d16s26;s22;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N6O3 |
All Atoms: | 51 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0299 |
Area: | 676.929 |
Solvation: | -5.89336 |
Coulombic: | -46.1001 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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