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Chemical ID: 7216819
Chemical ID:
7216819
Name [?]:
None
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCc2nc3c4cnn(c4ncn3n2)c5ccccc5
InChi [?]:
InChI=1/C21H17ClN6O/c1-13-8-16(9-14(2)19(13)22)29-11-18-25-21-17-10-24-28(15-6-4-3-5-7-15)20(17)23-12-27(21)26-18/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,27,26,28,25,29,3,5,16,11,21,2,6,24,4,15,12,7,19,14,8,20,17,13,23,22,18,10/E:(1,2)(4,5)(6,7)(8,9)(13,14)/rA:29nCCCCCCCClCOCCNCCCNNCNCNNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s14;s15;d16;s17;d15s18;s19;d20;s14s21;d12s22;s18;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN6O |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9298 |
Area: | 621.372 |
Solvation: | -3.60451 |
Coulombic: | -31.3865 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.22 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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