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Chemical ID: 6392421
Chemical ID:
6392421
Name [?]:
N-[(4-fluorophenyl)methyl]-4-nitro-benzamide
SMILES [?]:
c1cc(ccc1CNC(=O)c2ccc(cc2)[N+](=O)[O-])F
InChi [?]:
InChI=1/C14H11FN2O3/c15-12-5-1-10(2-6-12)9-16-14(18)11-3-7-13(8-4-11)17(19)20/h1-8H,9H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,5,12,16,2,4,13,15,7,6,11,3,14,9,20,8,17,10,18,19/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:17.5/rA:20nCCCCCCCNCOCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11FN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.20358 |
Area: | 467.74 |
Solvation: | -8.48993 |
Coulombic: | -37.8607 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.07 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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