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Chemical ID: 3961636
Chemical ID:
3961636
Name [?]:
N-benzyl-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-propanamide
SMILES [?]:
CCC(=O)N(Cc1ccccc1)c2nnc(s2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H16ClN3OS/c1-2-16(23)22(12-13-6-4-3-5-7-13)18-21-20-17(24-18)14-8-10-15(19)11-9-14/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,11,8,12,19,23,20,22,6,7,18,21,3,16,13,24,15,14,5,4,17/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCCONCCCCCCCCNNCSCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s5;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8823 |
Area: | 561.98 |
Solvation: | -2.16718 |
Coulombic: | -24.4566 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.858 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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