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Chemical ID: 6876041
Chemical ID:
6876041
Name [?]:
(4-ethoxyphenyl)carbamoylmethyl 3,5-dinitrobenzoate
SMILES [?]:
CCOc1ccc(cc1)NC(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C17H15N3O8/c1-2-27-15-5-3-12(4-6-15)18-16(21)10-28-17(22)11-7-13(19(23)24)9-14(8-11)20(25)26/h3-9H,2,10H2,1H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,18,22,20,13,17,7,19,21,4,11,15,10,26,23,12,16,27,28,24,25,3,14/E:(3,4)(5,6)(7,8)(13,14)(19,20)(23,24,25,26)/CRV:19.5,20.5/rA:28nCCOCCCCCCNCOCOCOCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s19;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O8 |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.05875 |
Area: | 626.884 |
Solvation: | -16.7308 |
Coulombic: | -62.7979 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 389.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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