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Chemical ID: 6646535

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)c3ccc(cc3)O)Br

Chemical ID:

6646535

Name [?]:

[4-bromo-2-[(4-hydroxybenzoyl)aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)c3ccc(cc3)O)Br

InChi [?]:

InChI=1/C22H17BrN2O4/c1-14-2-4-16(5-3-14)22(28)29-20-11-8-18(23)12-17(20)13-24-25-21(27)15-6-9-19(26)10-7-15/h2-13,26H,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,23,27,13,24,26,12,15,17,2,22,5,16,14,25,11,20,8,29,18,19,28,21,9,10/E:(2,3)(4,5)(6,7)(9,10)/rA:29nCCCCCCCCOOCCCCCCCNNCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇BrN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4861
Area:	624.631
Solvation:	-4.12962
Coulombic:	-57.0841

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.285
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	6.32
LogP (Chemaxon):	5.45

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