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Chemical ID: 7325638
Chemical ID:
7325638
Name [?]:
4-chloro-N-(2-furylmethyl)-N-methyl-3-nitro-benzamide
SMILES [?]:
CN(Cc1ccco1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C13H11ClN2O4/c1-15(8-10-3-2-6-20-10)13(17)9-4-5-11(14)12(7-9)16(18)19/h2-7H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,12,13,7,16,3,11,4,14,15,9,20,2,17,10,18,19,8/E:(18,19)/CRV:16.5/rA:20nCNCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s5;d6;s4s7;s2;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.94979 |
Area: | 466.245 |
Solvation: | -8.70633 |
Coulombic: | -34.0805 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.69 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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