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Chemical ID: 6764415
Chemical ID:
6764415
Name [?]:
benzyl-[2-[5-(3-chloro-4-fluoro-phenyl)amino-1,2,4-thiadiazol-3-yl]-1-methyl-vinyl]-ammonium
SMILES [?]:
CC(=Cc1nc(sn1)Nc2ccc(c(c2)Cl)F)[NH2+]Cc3ccccc3
InChi [?]:
InChI=1/C18H16ClFN4S/c1-12(21-11-13-5-3-2-4-6-13)9-17-23-18(25-24-17)22-14-7-8-16(20)15(19)10-14/h2-10,21H,11H2,1H3,(H,22,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,11,12,3,15,19,2,20,10,14,13,4,6,16,17,18,9,5,8,7/E:(3,4)(5,6)/rA:25nCCCCNCSNNCCCCCCClFN+CCCCCCC/rB:s1;w2;s3;s4;d5;s6;d4s7;s6;s9;s10;d11;s12;d13;d10s14;s14;s13;s2;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClFN4S+ |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.4213 |
Area: | 585.686 |
Solvation: | -36.0635 |
Coulombic: | 10.007 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.872 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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