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Chemical ID: 4805456
Chemical ID:
4805456
Name [?]:
None
SMILES [?]:
c1nc2c3c4c(sc3nc(n2n1)N5CCCCC5)CCC4
InChi [?]:
InChI=1/C15H17N5S/c1-2-7-19(8-3-1)15-18-14-12(13-16-9-17-20(13)15)10-5-4-6-11(10)21-14/h9H,1-8H2
InChi Info:
AuxInfo=1/0/N:16,15,17,20,21,19,14,18,1,5,6,4,3,8,10,2,12,9,13,11,7/E:(2,3)(7,8)/rA:21nCNCCCCSCNCNNNCCCCCCCC/rB:s1;d2;s3;s4;d5;s6;d4s7;s8;d9;s3s10;d1s11;s10;s13;s14;s15;s16;s13s17;s6;s19;s5s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N5S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.71034 |
Area: | 460.794 |
Solvation: | -1.80951 |
Coulombic: | -25.1412 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 299.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.68 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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