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Chemical ID: 4184790
Chemical ID:
4184790
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)N
InChi [?]:
InChI=1/C13H13N5OS/c1-2-18-9-6-4-3-5-8(9)11-12(18)15-13(17-16-11)20-7-10(14)19/h3-6H,2,7H2,1H3,(H2,14,19)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,17,9,4,18,10,11,13,20,12,15,14,3,19,16/rA:20nCCNCCCCCCCCNCNNSCCON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N5OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29118 |
Area: | 475.746 |
Solvation: | -2.60247 |
Coulombic: | -43.3983 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.341 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.66 |
LogP (Chemaxon): | 1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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