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Chemical ID: 6629020

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(C)Oc3ccc(cc3)Cl)Br

Chemical ID:

6629020

Name [?]:

[4-bromo-2-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]phenyl] 3-methylbenzoate

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(C)Oc3ccc(cc3)Cl)Br

InChi [?]:

InChI=1/C24H20BrClN2O4/c1-15-4-3-5-17(12-15)24(30)32-22-11-6-19(25)13-18(22)14-27-28-23(29)16(2)31-21-9-7-20(26)8-10-21/h3-14,16H,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,23,4,3,5,13,27,29,26,30,12,7,15,17,2,22,6,16,14,28,25,11,20,8,32,31,18,19,21,9,24,10/E:(7,8)(9,10)/rA:32cCCCCCCCCOOCCCCCCCNNCOCCOCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s22;s24;s25;d26;s27;d28;d25s29;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀BrClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5574
Area:	695.281
Solvation:	-4.82457
Coulombic:	-48.6935

Bond Count [?]

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

Chemical Properties

Molecular Weight:	515.783
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.56
LogP (Chemaxon):	6.56

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

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Chemical Mix	Source	External ID	Descriptor	Value