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Chemical ID: 6500310
Chemical ID:
6500310
Name [?]:
methyl 2-(3,5-dinitrobenzoyl)aminoacetate
SMILES [?]:
COC(=O)CNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C10H9N3O7/c1-20-9(14)5-11-10(15)6-2-7(12(16)17)4-8(3-6)13(18)19/h2-4H,5H2,1H3,(H,11,15)
InChi Info:
AuxInfo=1/1/N:1,10,14,12,5,9,11,13,3,7,6,18,15,4,8,19,20,16,17,2/E:(2,3)(7,8)(12,13)(16,17,18,19)/CRV:12.5,13.5/rA:20nCOCOCNCOCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s11;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9N3O7 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.20772 |
Area: | 480.428 |
Solvation: | -15.2184 |
Coulombic: | -55.4633 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 283.194 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 0.67 |
LogP (Chemaxon): | 0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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