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Chemical ID: 5793158

Cc1cccc(c1)NCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)[N+](=O)[O-])Br

Chemical ID:

5793158

Name [?]:

[4-bromo-2-[[2-(m-tolylamino)acetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

Cc1cccc(c1)NCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)[N+](=O)[O-])Br

InChi [?]:

InChI=1/C23H19BrN4O5/c1-15-3-2-4-19(11-15)25-14-22(29)27-26-13-17-12-18(24)7-10-21(17)33-23(30)16-5-8-20(9-6-16)28(31)32/h2-13,25H,14H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,25,29,18,26,28,19,7,16,14,9,2,24,15,17,6,27,20,10,22,33,8,13,12,30,11,23,31,32,21/E:(5,6)(8,9)(31,32)/CRV:28.5/rA:33nCCCCCCCNCCONNCCCCCCCOCOCCCCCCN+OO-Br/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₄O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.82122
Area:	717.776
Solvation:	-10.1232
Coulombic:	-61.8903

Bond Count [?]

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

Chemical Properties

Molecular Weight:	511.325
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.91
LogP (Chemaxon):	5.28

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

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Chemical Mix	Source	External ID	Descriptor	Value