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Chemical ID: 5858536

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Br)NC(=O)c2ccc(c(c2)Cl)Cl

Chemical ID:

5858536

Name [?]:

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

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])Br)NC(=O)c2ccc(c(c2)Cl)Cl

InChi [?]:

InChI=1/C19H17BrCl2N4O4/c1-10(2)17(24-18(27)12-4-6-14(21)15(22)8-12)19(28)25-23-9-11-3-5-13(20)16(7-11)26(29)30/h3-10,17H,1-2H3,(H,24,27)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,3,11,24,12,25,15,28,9,2,10,23,13,26,27,14,4,21,5,19,30,29,8,20,7,16,22,6,17,18/E:(1,2)(29,30)/CRV:26.5/rA:30cCCCCCONNCCCCCCCN+OO-BrNCOCCCCCCClCl/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;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇BrCl₂N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	7.06238
Area:	680.636
Solvation:	-9.95351
Coulombic:	-52.2518

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	516.172
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	6.16
LogP (Chemaxon):	5.36

Name Annotations

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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