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Chemical ID: 6647000

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(c(c3)C)C)Br

Chemical ID:

6647000

Name [?]:

[4-bromo-2-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3ccc(c(c3)C)C)Br

InChi [?]:

InChI=1/C25H23BrN2O4/c1-16-4-7-19(8-5-16)25(30)32-23-11-9-21(26)13-20(23)14-27-28-24(29)15-31-22-10-6-17(2)18(3)12-22/h4-14H,15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,31,30,3,7,26,4,6,13,25,12,29,15,17,22,2,27,28,5,16,14,24,11,20,8,32,18,19,21,9,23,10/E:(4,5)(7,8)/rA:32nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCBr/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;s28;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0055
Area:	705.234
Solvation:	-5.62541
Coulombic:	-47.1558

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.365
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.29
LogP (Chemaxon):	6.44

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