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Chemical ID: 7214902
Chemical ID:
7214902
Name [?]:
None
SMILES [?]:
Cc1c2c3nc(nn3cnc2sc1C(=O)OC)c4c(c(nn4C)C)Cl
InChi [?]:
InChI=1/C15H13ClN6O2S/c1-6-8-13-18-12(10-9(16)7(2)19-21(10)3)20-22(13)5-17-14(8)25-11(6)15(23)24-4/h5H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,23,17,9,2,20,3,19,18,13,6,4,11,14,25,10,5,21,7,22,8,15,16,12/rA:25nCCCCNCNNCNCSCCOOCCCCNNCCCl/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;d9;d3s10;s11;d2s12;s13;d14;s14;s16;s6;d18;s19;d20;s18s21;s22;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN6O2S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6175 |
Area: | 537.549 |
Solvation: | -2.82125 |
Coulombic: | -41.9141 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.822 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.52 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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