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Chemical ID: 6646798

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)Br

Chemical ID:

6646798

Name [?]:

[4-[[2-(4-bromophenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)Br

InChi [?]:

InChI=1/C23H19BrN2O5/c1-29-19-10-4-17(5-11-19)23(28)31-21-8-2-16(3-9-21)14-25-26-22(27)15-30-20-12-6-18(24)7-13-20/h2-14H,15H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,16,5,7,27,29,13,17,4,8,26,30,18,23,15,6,28,3,25,12,21,9,31,19,20,22,10,2,24,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.82452
Area:	697.917
Solvation:	-7.62341
Coulombic:	-52.9037

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.311
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.89
LogP (Chemaxon):	4.78

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