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Chemical ID: 4466021
Chemical ID:
4466021
Name [?]:
N-(2,5-dimethylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)C
InChi [?]:
InChI=1/C19H21N3O3/c1-13-5-6-14(2)16(11-13)20-19(23)15-7-8-17(18(12-15)22(24)25)21-9-3-4-10-21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,25,22,23,3,4,12,13,21,24,7,16,2,5,11,6,14,15,9,8,20,17,10,18,19/E:(3,4)(9,10)(24,25)/CRV:22.5/rA:25nCCCCCCCNCOCCCCCCN+OO-NCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s20s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.58296 |
Area: | 543.801 |
Solvation: | -9.01206 |
Coulombic: | -37.9306 |
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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