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Chemical ID: 6875956
Chemical ID:
6875956
Name [?]:
(4-methoxyphenyl)carbamoylmethyl 4-nitrobenzoate
SMILES [?]:
COc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N2O6/c1-23-14-8-4-12(5-9-14)17-15(19)10-24-16(20)11-2-6-13(7-3-11)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,17,21,5,7,18,20,4,8,12,16,6,19,3,10,14,9,22,11,15,23,24,2,13/E:(2,3)(4,5)(6,7)(8,9)(21,22)/CRV:18.5/rA:24nCOCCCCCCNCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.63586 |
Area: | 551.424 |
Solvation: | -10.1497 |
Coulombic: | -58.4 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 330.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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