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Chemical ID: 7438008
Chemical ID:
7438008
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(nc4ccccc4n3c(=N)s2)O
InChi [?]:
InChI=1/C16H11N3OS/c17-16-19-12-9-5-4-8-11(12)18-15(20)13(19)14(21-16)10-6-2-1-3-7-10/h1-9,17H,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,3,5,12,15,4,11,16,8,7,9,18,19,10,17,21,20/E:(2,3)(6,7)/rA:21nCCCCCCCCCNCCCCCCNCNSO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;s11;d12;s13;d14;d11s15;s8s16;s17;w18;s7s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3OS |
All Atoms: | 32 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16158 |
Area: | 449.022 |
Solvation: | -2.06397 |
Coulombic: | -44.3704 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 293.344 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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