Chemical ID: 6455595

COc1cc(ccc1OCC#N)C=C2C(=O)NN(C2=O)c3ccc(c(c3)Cl)Cl
Chemical ID:
6455595
Name [?]:
2-[4-[[1-(3,4-dichlorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-methoxy-phenoxy]acetonitrile
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NN(C2=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C19H13Cl2N3O4/c1-27-17-9-11(2-5-16(17)28-7-6-22)8-13-18(25)23-24(19(13)26)12-3-4-14(20)15(21)10-12/h2-5,8-10H,7H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,6,22,23,7,11,10,13,4,26,5,21,14,24,25,8,3,15,19,28,27,12,17,18,16,20,2,9/rA:28nCOCCCCCCOCCNCCCONNCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H13Cl2N3O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.15736
Area:627.338
Solvation:-6.52608
Coulombic:-50.3841
Bond Count [?]
All:30
Single:20
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:418.23
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.95
LogP (Chemaxon):2.92

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