ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5580859

Chemical ID:

5580859

Name [?]:

7-methoxy-3-(6-methoxybenzo[1,3]dioxol-5-yl)-chromen-4-one

SMILES [?]:

COc1ccc2c(c1)occ(c2=O)c3cc4c(cc3OC)OCO4

InChi [?]:

InChI=1/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,4,5,8,15,18,10,23,3,6,14,11,19,7,16,17,12,13,2,20,9,24,22/rA:24nCOCCCCCCOCCCOCCCCCCOCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s6s11;d12;s11;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄O₆
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	6.2916
Area:	501.283
Solvation:	-6.24046
Coulombic:	-45.0085

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	326.3
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.12
LogP (Chemaxon):	3.03

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