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Chemical ID: 6875957
Chemical ID:
6875957
Name [?]:
(4-methoxyphenyl)carbamoylmethyl 3,5-dinitrobenzoate
SMILES [?]:
COc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C16H13N3O8/c1-26-14-4-2-11(3-5-14)17-15(20)9-27-16(21)10-6-12(18(22)23)8-13(7-10)19(24)25/h2-8H,9H2,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,17,21,19,12,16,6,18,20,3,10,14,9,25,22,11,15,26,27,23,24,2,13/E:(2,3)(4,5)(6,7)(12,13)(18,19)(22,23,24,25)/CRV:18.5,19.5/rA:27nCOCCCCCCNCOCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s18;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O8 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.8446 |
Area: | 600.468 |
Solvation: | -16.8563 |
Coulombic: | -62.5313 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 375.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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