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Chemical ID: 4726705
Chemical ID:
4726705
Name [?]:
2-[(5-allylamino-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILES [?]:
C=CCNc1nnc(s1)SCC(=O)O
InChi [?]:
InChI=1/C7H9N3O2S2/c1-2-3-8-6-9-10-7(14-6)13-4-5(11)12/h2H,1,3-4H2,(H,8,9)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,3,11,12,5,8,4,6,7,13,14,10,9/E:(11,12)/rA:14nCCCNCNNCSSCCOO/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H9N3O2S2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.33776 |
Area: | 422.143 |
Solvation: | -2.2158 |
Coulombic: | -45.1101 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 231.297 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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