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Chemical ID: 6646652

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(cc3)OC)Br

Chemical ID:

6646652

Name [?]:

[4-bromo-2-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(cc3)OC)Br

InChi [?]:

InChI=1/C24H21BrN2O5/c1-16-3-5-17(6-4-16)24(29)32-22-12-7-19(25)13-18(22)14-26-27-23(28)15-31-21-10-8-20(30-2)9-11-21/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,31,3,7,4,6,13,26,28,25,29,12,15,17,22,2,5,16,14,27,24,11,20,8,32,18,19,21,9,30,23,10/E:(3,4)(5,6)(8,9)(10,11)/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6527
Area:	703.301
Solvation:	-6.92979
Coulombic:	-53.6024

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	497.338
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.33
LogP (Chemaxon):	5.25

Name Annotations

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

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