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Chemical ID: 6651876
Chemical ID:
6651876
Name [?]:
3-chloro-N-[[2-(trifluoromethyl)phenyl]methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
c1ccc(c(c1)C=NNC(=O)CNC(=O)c2cccc(c2)Cl)C(F)(F)F
InChi [?]:
InChI=1/C17H13ClF3N3O2/c18-13-6-3-5-11(8-13)16(26)22-10-15(25)24-23-9-12-4-1-2-7-14(12)17(19,20)21/h1-9H,10H2,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,18,6,17,19,3,21,7,12,16,5,20,4,10,14,23,22,24,25,26,13,8,9,11,15/E:(19,20,21)/rA:26nCCCCCCCNNCOCNCOCCCCCCClCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClF3N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93283 |
Area: | 578.1 |
Solvation: | -4.51966 |
Coulombic: | -60.0634 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.752 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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