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Chemical ID: 4129603

CC(C(=O)NN=Cc1cc(ccc1OC(=O)c2ccccc2)Br)Oc3ccccc3[N+](=O)[O-]

Chemical ID:

4129603

Name [?]:

[4-bromo-2-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] benzoate

SMILES [?]:

CC(C(=O)NN=Cc1cc(ccc1OC(=O)c2ccccc2)Br)Oc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18BrN3O6/c1-15(32-21-10-6-5-9-19(21)27(30)31)22(28)26-25-14-17-13-18(24)11-12-20(17)33-23(29)16-7-3-2-4-8-16/h2-15H,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,28,27,18,22,29,26,11,12,9,7,2,17,8,10,30,13,25,3,15,23,6,5,31,4,16,32,33,24,14/E:(3,4)(7,8)(30,31)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCBrOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s10;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈BrN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	3.6826
Area:	684.638
Solvation:	-13.4334
Coulombic:	-56.716

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	512.31
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	6.27
LogP (Chemaxon):	5.53

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