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Chemical ID: 7362452
Chemical ID:
7362452
Name [?]:
o-tolylmethyl 3-(4-nitro-1,3-dioxo-isoindolin-2-yl)propanoate
SMILES [?]:
Cc1ccccc1COC(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H16N2O6/c1-12-5-2-3-6-13(12)11-27-16(22)9-10-20-18(23)14-7-4-8-15(21(25)26)17(14)19(20)24/h2-8H,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,19,3,6,18,20,12,13,8,2,7,17,21,10,22,15,23,14,25,11,16,24,26,27,9/E:(25,26)/CRV:21.5/rA:27nCCCCCCCCOCOCCNCOCCCCCCCON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O6 |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.79077 |
Area: | 581.713 |
Solvation: | -10.7521 |
Coulombic: | -51.8531 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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