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Chemical ID: 4899024
Chemical ID:
4899024
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(=O)[nH]c4ccccc4n3c(=N)s2
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:1,2,6,14,15,3,5,13,16,4,12,17,8,7,9,19,20,11,18,10,21/E:(2,3)(6,7)/rA:21nCCCCCCCCCONCCCCCCNCNS/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s8s17;s18;w19;s7s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30824 |
Area: | 448.287 |
Solvation: | -1.89894 |
Coulombic: | -43.1578 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 293.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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