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Chemical ID: 7165663
Chemical ID:
7165663
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4ccncc4)C
InChi [?]:
InChI=1/C16H13N5O2S/c1-3-23-16(22)12-9(2)11-14-19-13(10-4-6-17-7-5-10)20-21(14)8-18-15(11)24-12/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,19,23,20,22,14,7,18,8,6,11,9,16,4,21,15,10,12,13,5,3,17/E:(4,5)(6,7)/rA:24nCCOCOCCCCNCNNCNCSCCCNCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d21;d18s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N5O2S |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5807 |
Area: | 535.766 |
Solvation: | -2.81347 |
Coulombic: | -41.5592 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.373 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.42 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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