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Chemical ID: 6741032
Chemical ID:
6741032
Name [?]:
5-[(4-chloro-2-nitro-phenoxy)methyl]furan-2-carboxylate
SMILES [?]:
c1cc(c(cc1Cl)[N+](=O)[O-])OCc2ccc(o2)C(=O)[O-]
InChi [?]:
InChI=1/C12H8ClNO6/c13-7-1-3-10(9(5-7)14(17)18)19-6-8-2-4-11(20-8)12(15)16/h1-5H,6H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,14,2,15,5,12,6,13,4,3,16,18,7,8,19,20,9,10,11,17/E:(15,16)(17,18)/CRV:14.5/rA:20nCCCCCCClN+OO-OCCCCCOCOO-/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s3;s11;s12;d13;s14;d15;s13s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7ClNO6- |
All Atoms: | 27 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -44.0027 |
Area: | 482.619 |
Solvation: | -56.0681 |
Coulombic: | -22.5353 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.64 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.88 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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