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Chemical ID: 4200898
Chemical ID:
4200898
Name [?]:
4-chloro-N-[(4-fluorophenyl)methyl]-3-nitro-benzamide
SMILES [?]:
c1cc(ccc1CNC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)F
InChi [?]:
InChI=1/C14H10ClFN2O3/c15-12-6-3-10(7-13(12)18(20)21)14(19)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,12,2,4,13,16,7,6,11,3,14,15,9,20,21,8,17,10,18,19/E:(1,2)(4,5)(20,21)/CRV:18.5/rA:21nCCCCCCCNCOCCCCCCN+OO-ClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClFN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.38419 |
Area: | 489.873 |
Solvation: | -8.86263 |
Coulombic: | -36.4201 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.692 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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