ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6646961

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

Chemical ID:

6646961

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H21BrN2O4/c1-16-3-7-18(8-4-16)24(29)31-22-12-9-20(25)13-19(22)14-26-27-23(28)15-30-21-10-5-17(2)6-11-21/h3-14H,15H2,1-2H3,(H,27,28)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₂₄H₂₁BrN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5731
Area:	688.068
Solvation:	-5.62862
Coulombic:	-47.3566

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.339
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.85
LogP (Chemaxon):	5.97

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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