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Chemical ID: 6151046
Chemical ID:
6151046
Name [?]:
ethyl 4-[(5-nitro-2-thienyl)carbonylamino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)c2ccc(s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H12N2O5S/c1-2-21-14(18)9-3-5-10(6-4-9)15-13(17)11-7-8-12(22-11)16(19)20/h3-8H,2H2,1H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,7,11,8,10,16,17,6,9,15,18,13,4,12,20,14,5,21,22,3,19/E:(3,4)(5,6)(19,20)/CRV:16.5/rA:22nCCOCOCCCCCCNCOCCCCSN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;d15;s16;d17;s15s18;s18;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2O5S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.59822 |
Area: | 532.333 |
Solvation: | -8.71011 |
Coulombic: | -52.8342 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 320.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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