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Chemical ID: 6920039
Chemical ID:
6920039
Name [?]:
3-nitrido-N-[4-(trifluoromethoxy)phenyl]-propanamide
SMILES [?]:
c1cc(ccc1NC(=O)CC#N)OC(F)(F)F
InChi [?]:
InChI=1/C10H7F3N2O2/c11-10(12,13)17-8-3-1-7(2-4-8)15-9(16)5-6-14/h1-4H,5H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,11,6,3,8,14,15,16,17,12,7,9,13/E:(1,2)(3,4)(11,12,13)/rA:17nCCCCCCNCOCCNOCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;t11;s3;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7F3N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.20156 |
Area: | 392.831 |
Solvation: | -3.61922 |
Coulombic: | -52.7534 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 244.17 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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