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Chemical ID: 6942658
Chemical ID:
6942658
Name [?]:
N-(4-ethylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
InChi [?]:
InChI=1/C19H21N3O3/c1-2-14-5-8-16(9-6-14)20-19(23)15-7-10-17(18(13-15)22(24)25)21-11-3-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,23,24,4,8,13,5,7,14,22,25,17,3,12,6,15,16,10,9,21,18,11,19,20/E:(3,4)(5,6)(8,9)(11,12)(24,25)/CRV:22.5/rA:25nCCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;s23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O3 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.79606 |
Area: | 552.045 |
Solvation: | -9.00505 |
Coulombic: | -38.3197 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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