Chemical ID: 5859613

CC(C)C(C(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])NC(=O)c2cccc(c2)Cl
Chemical ID:
5859613
Name [?]:
3-chloro-N-[1-[(2-chloro-5-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C19H18Cl2N4O4/c1-11(2)17(23-18(26)12-4-3-5-14(20)8-12)19(27)24-22-10-13-9-15(25(28)29)6-7-16(13)21/h3-11,17H,1-2H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,13,14,28,11,9,2,23,10,27,12,15,4,21,5,29,16,8,20,7,17,22,6,18,19/E:(1,2)(28,29)/CRV:25.5/rA:29cCCCCCONNCCCCCCCClN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18Cl2N4O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:6.74323
Area:649.783
Solvation:-9.50135
Coulombic:-52.4946
Bond Count [?]
All:30
Single:20
Double:10
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:437.276
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:5.36
LogP (Chemaxon):4.57

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Descriptor Annotations

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