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Chemical ID: 4780122
Chemical ID:
4780122
Name [?]:
None
SMILES [?]:
c1cc(ccc1c2ncc3c(n2)-c4ccsc4SC3)C(=O)N
InChi [?]:
InChI=1/C16H11N3OS2/c17-14(20)9-1-3-10(4-2-9)15-18-7-11-8-22-16-12(5-6-21-16)13(11)19-15/h1-7H,8H2,(H2,17,20)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,14,15,9,19,3,6,10,13,11,20,7,17,22,8,12,21,16,18/E:(1,2)(3,4)/rA:22nCCCCCCCNCCCNCCCSCSCCON/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d13s16;s17;s10s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0042 |
Area: | 504.273 |
Solvation: | -2.60261 |
Coulombic: | -38.9022 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 325.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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