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Chemical ID: 4090400
Chemical ID:
4090400
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2=NNC3(S2)c4ccccc4N(C3=O)C
InChi [?]:
InChI=1/C17H15N3OS/c1-11-7-9-12(10-8-11)15-18-19-17(22-15)13-5-3-4-6-14(13)20(2)16(17)21/h3-10,19H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,15,16,14,17,3,7,4,6,2,5,13,18,8,20,11,9,10,19,21,12/E:(7,8)(9,10)/rA:22cCCCCCCCCNNCSCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1131 |
Area: | 494.181 |
Solvation: | -2.24144 |
Coulombic: | -31.8864 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 309.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.76 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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