ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5669538

CCc1ccc(cc1)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

Chemical ID:

5669538

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21N3O5S/c1-2-16-7-9-19(10-8-16)27-24(29)21-5-3-4-6-22(21)26-25(27)34-14-18-12-20(28(30)31)11-17-13-32-15-33-23(17)18/h3-12H,2,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,15,13,16,4,8,5,7,25,23,31,21,29,3,26,22,6,24,12,17,27,10,19,18,9,32,11,33,34,30,28,20/E:(7,8)(9,10)(30,31)/CRV:28.5/rA:34nCCCCCCCCNCOCCCCCCNCSCCCCCCCOCOCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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:	C₂₅H₂₁N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.41684
Area:	695.62
Solvation:	-9.97366
Coulombic:	-51.3536

Bond Count [?]

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

Chemical Properties

Molecular Weight:	475.517
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.82
LogP (Chemaxon):	6.03

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