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Chemical ID: 4196369
Chemical ID:
4196369
Name [?]:
3-nitrido-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-propanamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)CC#N
InChi [?]:
InChI=1/C14H10F3N3OS/c15-14(16,17)10-3-1-2-9(6-10)7-11-8-19-13(22-11)20-12(21)4-5-18/h1-3,6,8H,4,7H2,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,20,21,4,11,13,3,5,12,18,15,7,8,9,10,22,14,17,19,16/E:(15,16,17)/rA:22nCCCCCCCFFFCCCNCSNCOCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;d12;s13;d14;s12s15;s15;s17;d18;s18;s20;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F3N3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46265 |
Area: | 508.236 |
Solvation: | -5.24324 |
Coulombic: | -44.681 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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