ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5111311

Chemical ID:

5111311

Name [?]:

methyl 3-(3-methoxycarbonylphenyl)benzoate

SMILES [?]:

COC(=O)c1cccc(c1)c2cccc(c2)C(=O)OC

InChi [?]:

InChI=1/C16H14O4/c1-19-15(17)13-7-3-5-11(9-13)12-6-4-8-14(10-12)16(18)20-2/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,7,13,8,12,6,14,10,16,9,11,5,15,3,17,4,18,2,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20nCOCOCCCCCCCCCCCCCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;d11s15;s15;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.40939
Area:	483.108
Solvation:	-2.66831
Coulombic:	-41.7536

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	270.28
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.83
LogP (Chemaxon):	2.83

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