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Chemical ID: 5911205
Chemical ID:
5911205
Name [?]:
N-benzyl-N-[(5-methyl-2-furyl)methyl]-4-nitro-benzamide
SMILES [?]:
Cc1ccc(o1)CN(Cc2ccccc2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18N2O4/c1-15-7-12-19(26-15)14-21(13-16-5-3-2-4-6-16)20(23)17-8-10-18(11-9-17)22(24)25/h2-12H,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,3,19,23,20,22,4,9,7,2,10,18,21,5,16,8,24,17,25,26,6/E:(3,4)(5,6)(8,9)(10,11)(24,25)/CRV:22.5/rA:26nCCCCCOCNCCCCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.22064 |
Area: | 561.434 |
Solvation: | -8.8152 |
Coulombic: | -36.769 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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