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Chemical ID: 5795393

c1ccc(c(c1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)[N+](=O)[O-])Br

Chemical ID:

5795393

Name [?]:

[4-[(2-bromobenzoyl)aminoiminomethyl]phenyl] 3-nitrobenzoate

SMILES [?]:

c1ccc(c(c1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C21H14BrN3O5/c22-19-7-2-1-6-18(19)20(26)24-23-13-14-8-10-17(11-9-14)30-21(27)15-4-3-5-16(12-15)25(28)29/h1-13H,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,23,22,24,6,3,13,17,14,16,26,11,12,21,25,15,5,4,7,19,30,10,9,27,8,20,28,29,18/E:(8,9)(10,11)(28,29)/CRV:25.5/rA:30nCCCCCCCONNCCCCCCCOCOCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄BrN₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.08895
Area:	642.881
Solvation:	-9.98307
Coulombic:	-50.5202

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.257
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.06
LogP (Chemaxon):	5.22

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

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

Chemical Mix	Source	External ID	Descriptor	Value