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Chemical ID: 6942661
Chemical ID:
6942661
Name [?]:
N-(2,3-dimethylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
InChi [?]:
InChI=1/C19H21N3O3/c1-13-6-5-7-16(14(13)2)20-19(23)15-8-9-17(18(12-15)22(24)25)21-10-3-4-11-21/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,8,23,24,4,3,5,13,14,22,25,17,2,7,12,6,15,16,10,9,21,18,11,19,20/E:(3,4)(10,11)(24,25)/CRV:22.5/rA:25nCCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;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: | 4.45451 |
Area: | 541.663 |
Solvation: | -9.08706 |
Coulombic: | -37.9214 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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