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Chemical ID: 6628510

Cc1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Cl)Br

Chemical ID:

6628510

Name [?]:

[4-bromo-2-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

Cc1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Cl)Br

InChi [?]:

InChI=1/C23H18BrClN2O4/c1-15-4-2-3-5-20(15)30-14-22(28)27-26-13-17-12-18(24)8-11-21(17)31-23(29)16-6-9-19(25)10-7-16/h2-13H,14H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,25,29,18,26,28,19,16,14,9,2,24,15,17,27,7,20,10,22,31,30,13,12,11,23,8,21/E:(6,7)(9,10)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈BrClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7007
Area:	694.875
Solvation:	-5.67122
Coulombic:	-47.6079

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	501.757
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.82
LogP (Chemaxon):	6.02

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

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Chemical Mix	Source	External ID	Descriptor	Value