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Chemical ID: 4889569
Chemical ID:
4889569
Name [?]:
2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine
SMILES [?]:
c1ccc(cc1)CSc2nnc(o2)CCN
InChi [?]:
InChI=1/C11H13N3OS/c12-7-6-10-13-14-11(15-10)16-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,14,15,7,4,12,9,16,11,10,13,8/E:(2,3)(4,5)/rA:16nCCCCCCCSCNNCOCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34071 |
Area: | 437.254 |
Solvation: | -1.59063 |
Coulombic: | -28.1529 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.43 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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