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Chemical ID: 5278810
Chemical ID:
5278810
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2nc3c4cnn(c4ncn3n2)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C19H13ClN6O/c1-27-15-8-2-12(3-9-15)17-23-19-16-10-22-26(14-6-4-13(20)5-7-14)18(16)21-11-25(19)24-17/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,23,25,22,26,4,8,13,18,6,24,21,3,12,9,16,11,27,17,14,10,20,19,15,2/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCOCCCCCCCNCCCNNCNCNNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d12s15;s16;d17;s11s18;d9s19;s15;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13ClN6O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0745 |
Area: | 580.699 |
Solvation: | -3.44292 |
Coulombic: | -31.2222 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.799 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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