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Chemical ID: 6505750
Chemical ID:
6505750
Name [?]:
methyl 4-anilino-3,5-dinitro-benzoate
SMILES [?]:
COC(=O)c1cc(c(c(c1)[N+](=O)[O-])Nc2ccccc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N3O6/c1-23-14(18)9-7-11(16(19)20)13(12(8-9)17(21)22)15-10-5-3-2-4-6-10/h2-8,15H,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,16,20,6,10,5,15,7,9,8,3,14,21,11,4,22,23,12,13,2/E:(3,4)(5,6)(7,8)(11,12)(16,17)(19,20,21,22)/CRV:16.5,17.5/rA:23nCOCOCCCCCCN+OO-NCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;s14;s15;d16;s17;d18;d15s19;s7;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N3O6 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -3.03453 |
Area: | 492.549 |
Solvation: | -15.3482 |
Coulombic: | -46.7351 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.254 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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