ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6912930

Chemical ID:

6912930

Name [?]:

methyl 4-(3-formylphenyl)benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)c2cccc(c2)C=O

InChi [?]:

InChI=1/C15H12O3/c1-18-15(17)13-7-5-12(6-8-13)14-4-2-3-11(9-14)10-16/h2-10H,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,12,7,9,6,10,16,17,15,8,5,11,3,18,4,2/E:(5,6)(7,8)/rA:18nCOCOCCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;d11s15;s15;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂O₃
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.81725
Area:	441.379
Solvation:	-3.21723
Coulombic:	-28.8237

Bond Count [?]

All:	19
Single:	11
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	240.254
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.59
LogP (Chemaxon):	2.95

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