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Chemical ID: 5513482
Chemical ID:
5513482
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)N2C(=NC23c4ccccc4NC3=O)NC5=NC6=Nc7ccccc7C6=N5)OC
InChi [?]:
InChI=1/C26H19N7O3/c1-35-14-11-12-20(36-2)19(13-14)33-25(32-26(33)16-8-4-6-10-18(16)28-23(26)34)31-24-29-21-15-7-3-5-9-17(15)27-22(21)30-24/h3-13H,1-2H3,(H,28,34)(H,27,29,30,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,30,15,29,16,31,14,28,17,4,5,8,3,32,13,27,18,7,6,33,25,20,23,10,12,26,19,34,24,22,11,9,21,2,35/rA:36cCOCCCCCCNCNCCCCCCCNCONCNCNCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s9s11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s10;s22;d23;s24;d25;s26;s27;d28;s29;d30;d27s31;s25s32;s23d33;s6;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19N7O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4989 |
Area: | 681.906 |
Solvation: | -5.54872 |
Coulombic: | -81.6751 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 477.474 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 3.01 |
LogP (Chemaxon): | 7.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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