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Chemical ID: 7219316
Chemical ID:
7219316
Name [?]:
None
SMILES [?]:
Cn1c2c(cn1)c3nc(nn3cn2)C4CCN(CC4)S(=O)(=O)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C18H18ClN7O2S/c1-24-17-15(10-21-24)18-22-16(23-26(18)11-20-17)12-6-8-25(9-7-12)29(27,28)14-4-2-13(19)3-5-14/h2-5,10-12H,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,27,24,28,15,19,16,18,5,12,14,26,23,4,9,3,7,29,13,6,8,10,2,17,11,21,22,20/E:(2,3)(4,5)(6,7)(8,9)(27,28)/CRV:29.6/rA:29nCNCCCNCNCNNCNCCCNCCSOOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s4;d7;s8;d9;s7s10;s11;s3d12;s9;s14;s15;s16;s17;s14s18;s17;d20;d20;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClN7O2S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7028 |
Area: | 617.442 |
Solvation: | -3.73324 |
Coulombic: | -28.387 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.9 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.91 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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