Chemical ID: 5538855

CC(C(=O)NN=Cc1cc(c(c(c1)OC)O)[N+](=O)[O-])Oc2ccc(cc2Cl)Cl
Chemical ID:
5538855
Name [?]:
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneamino]propanamide
SMILES [?]:
CC(C(=O)NN=Cc1cc(c(c(c1)OC)O)[N+](=O)[O-])Oc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C17H15Cl2N3O6/c1-9(28-14-4-3-11(18)7-12(14)19)17(24)21-20-8-10-5-13(22(25)26)16(23)15(6-10)27-2/h3-9,23H,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,15,23,22,9,13,25,7,2,8,24,26,10,21,12,11,3,28,27,6,5,17,16,4,18,19,14,20/E:(25,26)/CRV:22.5/rA:28cCCCONNCCCCCCCOCON+OO-OCCCCCCClCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s10;d17;s17;s2;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15Cl2N3O6
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:0.695858
Area:613.717
Solvation:-14.6471
Coulombic:-57.3243
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:428.223
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:5.37
LogP (Chemaxon):4.01

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Descriptor Annotations

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