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Chemical ID: 7289615
Chemical ID:
7289615
Name [?]:
None
SMILES [?]:
C1Cc2c(sc3c2c(=O)[nH]c(n3)C[N+]45CCN(CC4)CC5)C1
InChi [?]:
InChI=1/C16H20N4OS/c21-15-14-11-2-1-3-12(11)22-16(14)18-13(17-15)10-20-7-4-19(5-8-20)6-9-20/h1-10H2/p+1
InChi Info:
AuxInfo=1/5/N:1,2,22,16,18,20,15,19,21,13,3,4,11,7,8,6,10,12,17,14,9,5/E:(4,5,6)(7,8,9)/CRV:20+1,21-1/rA:22nCCCCSCCCONCNCN+CCNCCCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s6d11;s11;s13;s14;s15;s16;s17;s14s18;s17;s14s20;s1s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N4OS+ |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.1803 |
Area: | 465.058 |
Solvation: | -28.8068 |
Coulombic: | -6.04279 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.43 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -2.23 |
LogP (Chemaxon): | -3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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