Chemical ID: 5733283

c1cc(ccc1C=CC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)OCC(=O)O
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

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Descriptor Annotations

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