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Chemical ID: 4911816
Chemical ID:
4911816
Name [?]:
None
SMILES [?]:
Cc1cn2c(n1)Nc3c(c4c(s3)CCCC4)C2
InChi [?]:
InChI=1/C13H15N3S/c1-8-6-16-7-10-9-4-2-3-5-11(9)17-12(10)15-13(16)14-8/h6H,2-5,7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,3,17,2,10,9,11,8,5,6,7,4,12/rA:17nCCCNCNNCCCCSCCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;s8s11;s11;s13;s14;s10s15;s4s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.32668 |
Area: | 401.643 |
Solvation: | -1.71438 |
Coulombic: | -23.1588 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 245.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.31 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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