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Chemical ID: 5908417
Chemical ID:
5908417
Name [?]:
2-fluoro-N-[(4-phenylthiazol-2-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)c2ccccc2)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C21H20FN3O2S/c1-2-12-25(20(27)16-10-6-7-11-17(16)22)13-19(26)24-21-23-18(14-28-21)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,24,25,15,19,23,26,3,5,12,14,22,27,11,6,20,9,28,10,8,4,7,21,13/E:(4,5)(8,9)/rA:28nCCCNCCONCNCCSCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s4;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83217 |
Area: | 614.6 |
Solvation: | -5.53283 |
Coulombic: | -47.9046 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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