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Chemical ID: 6629347

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccccc3[N+](=O)[O-])Br

Chemical ID:

6629347

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccccc3[N+](=O)[O-])Br

InChi [?]:

InChI=1/C23H18BrN3O6/c1-15-5-4-6-16(11-15)23(29)33-20-10-9-18(24)12-17(20)13-25-26-22(28)14-32-21-8-3-2-7-19(21)27(30)31/h2-13H,14H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,4,3,5,28,25,13,12,7,15,17,22,2,6,16,14,29,11,24,20,8,33,18,19,30,21,9,31,32,23,10/E:(30,31)/CRV:27.5/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-Br/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈BrN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	3.66797
Area:	701.618
Solvation:	-13.8725
Coulombic:	-55.5821

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:	6.18
LogP (Chemaxon):	5.46

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