ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5187137

Chemical ID:

5187137

Name [?]:

9-(2,4,5-trimethoxyphenyl)-8-oxa-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraen-7-one

SMILES [?]:

COc1cc(c(cc1OC)OC)c2nc3ccccc3c(=O)o2

InChi [?]:

InChI=1/C17H15NO5/c1-20-13-9-15(22-3)14(21-2)8-11(13)16-18-12-7-5-4-6-10(12)17(19)23-16/h4-9H,1-3H3

InChi Info:

AuxInfo=1/0/N:12,1,10,18,17,19,16,4,7,20,5,15,6,3,8,13,21,14,22,11,2,9,23/rA:23nCOCCCCCCOCOCCNCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s5;d13;s14;s15;d16;s17;d18;d15s19;s20;d21;s13s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	5.65897
Area:	493.042
Solvation:	-6.66708
Coulombic:	-45.5175

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.305
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.66
LogP (Chemaxon):	2.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value