ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7188233

COc1ccc(cc1)C2Nc3ccc(cc3C([NH+]2CC(=O)OC)c4ccccc4)Br

Chemical ID:

7188233

Name [?]:

methyl 2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

SMILES [?]:

COc1ccc(cc1)C2Nc3ccc(cc3C([NH+]2CC(=O)OC)c4ccccc4)Br

InChi [?]:

InChI=1/C24H23BrN2O3/c1-29-19-11-8-17(9-12-19)24-26-21-13-10-18(25)14-20(21)23(16-6-4-3-5-7-16)27(24)15-22(28)30-2/h3-14,23-24,26H,15H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,23,27,26,28,25,29,5,7,13,4,8,12,15,19,24,6,14,3,16,11,20,17,9,30,10,18,21,2,22/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCOCCCCCCCNCCCCCCCN+CCOOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;s9s17;s18;s19;d20;s20;s22;s17;s24;d25;s26;d27;d24s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄BrN₂O₃₊
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	3

ZAP Information [?]

Total:	-15.033
Area:	598.419
Solvation:	-29.9935
Coulombic:	-6.71654

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	468.363
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.15
LogP (Chemaxon):	5.4

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