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Chemical ID: 7021342

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(ccc3O)Br

Chemical ID:

7021342

Name [?]:

[4-[(5-bromo-2-hydroxy-benzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(ccc3O)Br

InChi [?]:

InChI=1/C23H19BrN2O6/c1-30-20-10-5-15(11-21(20)31-2)23(29)32-17-7-3-14(4-8-17)13-25-26-22(28)18-12-16(24)6-9-19(18)27/h3-13,27H,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,10,16,18,5,28,15,19,29,4,7,26,20,17,6,27,14,25,30,3,8,23,11,32,21,22,31,24,12,2,9,13/E:(3,4)(7,8)/rA:32nCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₆
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.94353
Area:	707.27
Solvation:	-8.73821
Coulombic:	-67.6539

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.311
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.88
LogP (Chemaxon):	5.12

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