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Chemical ID: 4089872
Chemical ID:
4089872
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2=NNC3(S2)c4cc(ccc4NC3=O)C
InChi [?]:
InChI=1/C17H15N3OS/c1-10-3-6-12(7-4-10)15-19-20-17(22-15)13-9-11(2)5-8-14(13)18-16(17)21/h3-9,20H,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,22,3,7,16,4,6,17,14,2,15,5,13,18,8,20,11,19,9,10,21,12/E:(3,4)(6,7)/rA:22cCCCCCCCCNNCSCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2102 |
Area: | 497.296 |
Solvation: | -2.22219 |
Coulombic: | -35.9809 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 309.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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