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Chemical ID: 6935557
Chemical ID:
6935557
Name [?]:
N-(4-fluoro-3-nitro-phenyl)-3,3-dimethyl-butanamide
SMILES [?]:
CC(C)(C)CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])F
InChi [?]:
InChI=1/C12H15FN2O3/c1-12(2,3)7-11(16)14-8-4-5-9(13)10(6-8)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,10,11,14,5,9,12,13,6,2,18,8,15,7,16,17/E:(1,2,3)(17,18)/CRV:15.5/rA:18nCCCCCCONCCCCCCN+OO-F/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15FN2O3 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.4563 |
Area: | 427.075 |
Solvation: | -9.22059 |
Coulombic: | -33.1405 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 254.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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