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Chemical ID: 4890582
Chemical ID:
4890582
Name [?]:
1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine
SMILES [?]:
c1ccc(c(c1)CSc2nnc(o2)C(Cc3c[nH]c4c3cccc4)N)F
InChi [?]:
InChI=1/C19H17FN4OS/c20-15-7-3-1-5-12(15)11-26-19-24-23-18(25-19)16(21)9-13-10-22-17-8-4-2-6-14(13)17/h1-8,10,16,22H,9,11,21H2
InChi Info:
AuxInfo=1/0/N:1,22,2,23,6,21,3,24,15,17,7,5,16,20,4,14,19,12,9,26,25,18,11,10,13,8/rA:26cCCCCCCCSCNNCOCCCCNCCCCCCNF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;s18;s16s19;d20;s21;d22;d19s23;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17FN4OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3985 |
Area: | 578.161 |
Solvation: | -3.05558 |
Coulombic: | -43.8166 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.429 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.47 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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