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Chemical ID: 4238153
Chemical ID:
4238153
Name [?]:
None
SMILES [?]:
C1CC2CC3CC1CC(C2)(C3)c4nnc(s4)N
InChi [?]:
InChI=1/C13H19N3S/c14-12-16-15-11(17-12)13-5-8-1-2-9(6-13)4-10(3-8)7-13/h8-10H,1-7H2,(H2,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,8,10,11,7,3,5,12,15,9,17,13,14,16/E:(1,2)(3,4)(5,6)(8,9)/rA:17cCCCCCCCCCCCCNNCSN/rB:s1;s2;s3;s4;s5;s1s6;s7;s8;s3s9;s5s9;s9;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19N3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.87781 |
Area: | 390.466 |
Solvation: | -0.883827 |
Coulombic: | -22.9298 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 249.376 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.24 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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