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Chemical ID: 6876133
Chemical ID:
6876133
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 3-nitrobenzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2cccc(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C17H16N2O5/c1-11-6-7-12(2)15(8-11)18-16(20)10-24-17(21)13-4-3-5-14(9-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,24,17,16,18,3,4,7,20,11,2,5,15,19,6,9,13,8,21,10,14,22,23,12/E:(22,23)/CRV:19.5/rA:24nCCCCCCCNCOCOCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O5 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.93894 |
Area: | 550.311 |
Solvation: | -8.81882 |
Coulombic: | -51.6265 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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