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Chemical ID: 5768667
Chemical ID:
5768667
Name [?]:
N'-(4-fluoro-3-nitro-phenyl)-N-(4-fluorophenyl)-butanediamide
SMILES [?]:
c1cc(ccc1NC(=O)CCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])F)F
InChi [?]:
InChI=1/C16H13F2N3O4/c17-10-1-3-11(4-2-10)19-15(22)7-8-16(23)20-12-5-6-13(18)14(9-12)21(24)25/h1-6,9H,7-8H2,(H,19,22)(H,20,23)
InChi Info:
AuxInfo=1/1/N:2,4,1,5,16,17,10,11,20,3,6,15,18,19,8,12,25,24,7,14,21,9,13,22,23/E:(1,2)(3,4)(24,25)/CRV:21.5/rA:25nCCCCCCNCOCCCONCCCCCCN+OO-FF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13F2N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.21455 |
Area: | 539.718 |
Solvation: | -11.2784 |
Coulombic: | -55.283 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.09 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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