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Chemical ID: 6326472

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(ccc3O)Br

Chemical ID:

6326472

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cc(ccc3O)Br

InChi [?]:

InChI=1/C21H15BrN2O4/c22-16-8-11-19(25)18(12-16)20(26)24-23-13-14-6-9-17(10-7-14)28-21(27)15-4-2-1-3-5-15/h1-13,25H,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,14,24,11,15,25,22,16,13,4,23,10,21,26,19,7,28,17,18,27,20,8,9/E:(2,3)(4,5)(6,7)(9,10)/rA:28nCCCCCCCOOCCCCCCCNNCOCCCCCCOBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅BrN₂O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.166
Area:	610.925
Solvation:	-5.10711
Coulombic:	-55.827

Bond Count [?]

All:	30
Single:	18
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.259
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.32
LogP (Chemaxon):	5.63

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