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Chemical ID: 5733283
Chemical ID:
5733283
Name [?]:
2-[4-[3-(4-chloro-3-nitro-phenyl)-3-oxo-prop-1-enyl]phenoxy]acetic acid
SMILES [?]:
c1cc(ccc1C=CC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)OCC(=O)O
InChi [?]:
InChI=1/C17H12ClNO6/c18-14-7-4-12(9-15(14)19(23)24)16(20)8-3-11-1-5-13(6-2-11)25-10-17(21)22/h1-9H,10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,7,12,2,4,13,8,16,22,6,11,3,14,15,9,23,20,17,10,24,25,18,19,21/E:(1,2)(5,6)(21,22)(23,24)/CRV:19.5/rA:25nCCCCCCCCCOCCCCCCN+OO-ClOCCOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s14;s3;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.92942 |
Area: | 560.542 |
Solvation: | -11.0841 |
Coulombic: | -52.754 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 361.733 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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