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Chemical ID: 7288190
Chemical ID:
7288190
Name [?]:
(2,4,6-trimethylphenyl)carbamoylmethyl 4-methylamino-3-nitro-benzoate
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])NC)C
InChi [?]:
InChI=1/C19H21N3O5/c1-11-7-12(2)18(13(3)8-11)21-17(23)10-27-19(24)14-5-6-15(20-4)16(9-14)22(25)26/h5-9,20H,10H2,1-4H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,8,27,26,17,18,7,3,21,12,2,6,4,16,19,20,10,5,14,25,9,22,11,15,23,24,13/E:(2,3)(7,8)(12,13)(25,26)/CRV:22.5/rA:27nCCCCCCCCNCOCOCOCCCCCCN+OO-NCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O5 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.05045 |
Area: | 603.693 |
Solvation: | -9.04187 |
Coulombic: | -63.2649 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.387 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.64 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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