ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4558974

Chemical ID:

4558974

Name [?]:

2-(2-furyl)-2,3-dihydro-1H-quinazolin-4-one

SMILES [?]:

c1ccc2c(c1)C(=O)NC(N2)c3ccco3

InChi [?]:

InChI=1/C12H10N2O2/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7,11,13H,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,14,6,3,13,15,5,4,12,10,7,11,9,8,16/rA:16cCCCCCCCONCNCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s4s10;s10;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.73584
Area:	376.486
Solvation:	-2.67632
Coulombic:	-41.5445

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	214.22
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.51
LogP (Chemaxon):	2.05

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