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Chemical ID: 4725777
Chemical ID:
4725777
Name [?]:
2-[[5-(4-fluorobenzoyl)amino-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILES [?]:
c1cc(ccc1C(=O)Nc2nnc(s2)SCC(=O)O)F
InChi [?]:
InChI=1/C11H8FN3O3S2/c12-7-3-1-6(2-4-7)9(18)13-10-14-15-11(20-10)19-5-8(16)17/h1-4H,5H2,(H,16,17)(H,13,14,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,6,3,17,7,10,13,20,9,11,12,18,19,8,15,14/E:(1,2)(3,4)(16,17)/rA:20nCCCCCCCONCNNCSSCCOOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s16;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8FN3O3S2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78725 |
Area: | 498.029 |
Solvation: | -4.66346 |
Coulombic: | -55.341 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.33 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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