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Chemical ID: 5857035

CC(C)C(C(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])NC(=O)c2ccc(cc2)Cl

Chemical ID:

5857035

Name [?]:

4-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)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C19H18Cl2N4O4/c1-11(2)17(23-18(26)12-3-5-14(20)6-4-12)19(27)24-22-10-13-9-15(25(28)29)7-8-16(13)21/h3-11,17H,1-2H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,3,24,28,25,27,13,14,11,9,2,23,10,26,12,15,4,21,5,29,16,8,20,7,17,22,6,18,19/E:(1,2)(3,4)(5,6)(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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈Cl₂N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.64507
Area:	644.776
Solvation:	-8.47433
Coulombic:	-54.4035

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

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value