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Chemical ID: 7021076

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3cc(ccc3O)Br

Chemical ID:

7021076

Name [?]:

[4-[(5-bromo-2-hydroxy-benzoyl)aminoiminomethyl]-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)c3cc(ccc3O)Br

InChi [?]:

InChI=1/C23H19BrN2O5/c1-2-30-21-12-15(8-11-20(21)31-23(29)16-6-4-3-5-7-16)14-25-26-22(28)18-13-17(24)9-10-19(18)27/h3-14,27H,2H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,14,18,7,27,28,8,5,25,19,6,13,26,24,29,9,4,22,11,31,20,21,30,23,12,3,10/E:(4,5)(6,7)/rA:31nCCOCCCCCCOCOCCCCCCCNNCOCCCCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₅
All Atoms:	50
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6205
Area:	693.506
Solvation:	-6.71719
Coulombic:	-62.9034

Bond Count [?]

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

Chemical Properties

Molecular Weight:	483.311
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.39
LogP (Chemaxon):	5.72

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value