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Chemical ID: 5856252

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Cl)NC(=O)c2ccc(cc2)Cl

Chemical ID:

5856252

Name [?]:

4-chloro-N-[1-[(4-chloro-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Cl)NC(=O)c2ccc(cc2)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,11,24,28,25,27,12,15,9,2,10,23,26,13,14,4,21,5,29,19,8,20,7,16,22,6,17,18/E:(1,2)(4,5)(6,7)(28,29)/CRV:25.5/rA:29cCCCCCONNCCCCCCCN+OO-ClNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;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:	6.42579
Area:	656.819
Solvation:	-9.99468
Coulombic:	-52.3963

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

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

Chemical Mix	Source	External ID	Descriptor	Value