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Chemical ID: 4194647
Chemical ID:
4194647
Name [?]:
None
SMILES [?]:
CCn1c2ccccc2c3c1nc(nn3)SCC(=O)OCC
InChi [?]:
InChI=1/C15H16N4O2S/c1-3-19-11-8-6-5-7-10(11)13-14(19)16-15(18-17-13)22-9-12(20)21-4-2/h5-8H,3-4,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,7,6,8,5,17,9,4,18,10,11,13,12,15,14,3,19,20,16/rA:22nCCNCCCCCCCCNCNNSCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7944 |
Area: | 527.275 |
Solvation: | -2.38742 |
Coulombic: | -37.4393 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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