ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6647133

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3ccccc3)Br

Chemical ID:

6647133

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3ccccc3)Br

InChi [?]:

InChI=1/C23H19BrN2O3/c1-16-7-9-18(10-8-16)23(28)29-21-12-11-20(24)14-19(21)15-25-26-22(27)13-17-5-3-2-4-6-17/h2-12,14-15H,13H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,3,7,4,6,13,12,22,15,17,2,23,5,16,14,11,20,8,29,18,19,21,9,10/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCOOCCCCCCCNNCOCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉BrN₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1648
Area:	647.811
Solvation:	-4.03052
Coulombic:	-40.296

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.313
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.54
LogP (Chemaxon):	5.85

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