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Chemical ID: 5506610

c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)OCC(=O)Nc3ccc4c(c3)OCCO4

Chemical ID:

5506610

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

SMILES [?]:

c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)OCC(=O)Nc3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C21H19N3O6/c25-19(22-13-5-6-16-17(11-13)29-10-9-28-16)12-30-20(26)8-7-18-23-15-4-2-1-3-14(15)21(27)24-18/h1-6,11H,7-10,12H2,(H,22,25)(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,22,23,12,13,29,28,26,17,21,5,4,24,25,10,18,14,7,20,11,9,19,15,8,30,27,16/rA:30nCCCCCCCONCNCCCOOCCONCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4d10;s10;s12;s13;d14;s14;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;s24s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.93766
Area:	640.301
Solvation:	-6.06986
Coulombic:	-79.7658

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.392
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.98
LogP (Chemaxon):	1.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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