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Chemical ID: 5665750

COc1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

Chemical ID:

5665750

Name [?]:

3-(2-methoxyphenyl)-2-[(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methylsulfanyl]quinazolin-4-one

SMILES [?]:

COc1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H19N3O6S/c1-31-21-9-5-4-8-20(21)26-23(28)18-6-2-3-7-19(18)25-24(26)34-13-16-11-17(27(29)30)10-15-12-32-14-33-22(15)16/h2-11H,12-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,6,5,13,16,7,4,25,23,31,21,29,26,22,24,12,17,8,3,27,10,19,18,9,32,11,33,34,2,30,28,20/E:(29,30)/CRV:27.5/rA:34nCOCCCCCCNCOCCCCCCNCSCCCCCCCOCOCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;s29;s26s30;s24;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₆S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.45335
Area:	677.189
Solvation:	-11.4764
Coulombic:	-57.836

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	477.49
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.84
LogP (Chemaxon):	4.91

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