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Chemical ID: 6644275

c1cc(cc(c1)Br)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6644275

Name [?]:

[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 3-bromobenzoate

SMILES [?]:

c1cc(cc(c1)Br)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H16BrN3O6/c23-17-3-1-2-16(12-17)22(28)32-20-8-4-15(5-9-20)13-24-25-21(27)14-31-19-10-6-18(7-11-19)26(29)30/h1-13H,14H2,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,13,15,26,28,12,16,25,29,4,17,22,14,3,5,27,24,11,20,8,7,18,19,30,21,9,31,32,23,10/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCBrCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆BrN₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.39268
Area:	707.431
Solvation:	-12.2931
Coulombic:	-56.1858

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.283
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.74
LogP (Chemaxon):	4.99

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