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Chemical ID: 6942657
Chemical ID:
6942657
Name [?]:
3-nitro-N-(o-tolyl)-4-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1ccccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3
InChi [?]:
InChI=1/C18H19N3O3/c1-13-6-2-3-7-15(13)19-18(22)14-8-9-16(17(12-14)21(23)24)20-10-4-5-11-20/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,4,5,22,23,3,6,12,13,21,24,16,2,11,7,14,15,9,8,20,17,10,18,19/E:(4,5)(10,11)(23,24)/CRV:21.5/rA:24nCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3 |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.05604 |
Area: | 522.244 |
Solvation: | -9.00007 |
Coulombic: | -38.141 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 325.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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