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Chemical ID: 6341020
Chemical ID:
6341020
Name [?]:
N-(4-methyl-3-nitro-phenyl)furan-2-carboxamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])NC(=O)c2ccco2
InChi [?]:
InChI=1/C12H10N2O4/c1-8-4-5-9(7-10(8)14(16)17)13-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,16,15,3,4,17,6,2,5,7,14,12,11,8,13,9,10,18/E:(16,17)/CRV:14.5/rA:18nCCCCCCCN+OO-NCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.09901 |
Area: | 421.502 |
Solvation: | -7.43855 |
Coulombic: | -41.7136 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 246.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.69 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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