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Chemical ID: 4871220
Chemical ID:
4871220
Name [?]:
1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methyl-propan-1-amine
SMILES [?]:
CC(C)C(c1nnc(o1)SCc2ccc(c(c2)Cl)Cl)N
InChi [?]:
InChI=1/C13H15Cl2N3OS/c1-7(2)11(16)12-17-18-13(19-12)20-6-8-3-4-9(14)10(15)5-8/h3-5,7,11H,6,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,13,14,17,11,2,12,15,16,4,5,8,19,18,20,6,7,9,10/E:(1,2)/rA:20cCCCCCNNCOSCCCCCCCClClN/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15Cl2N3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7264 |
Area: | 531.844 |
Solvation: | -1.56973 |
Coulombic: | -30.0828 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.249 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.69 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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