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Chemical ID: 5394220
Chemical ID:
5394220
Name [?]:
(4-nitrophenyl)methyl 2,3-dimethylbenzoate
SMILES [?]:
Cc1cccc(c1C)C(=O)OCc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H15NO4/c1-11-4-3-5-15(12(11)2)16(18)21-10-13-6-8-14(9-7-13)17(19)20/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,4,3,5,14,18,15,17,12,2,7,13,16,6,9,19,10,20,21,11/E:(6,7)(8,9)(19,20)/CRV:17.5/rA:21nCCCCCCCCCOOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15NO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.33974 |
Area: | 494.801 |
Solvation: | -7.03029 |
Coulombic: | -34.0104 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 285.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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