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Chemical ID: 5669448

Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

Chemical ID:

5669448

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,8,14,15,13,16,3,4,7,25,23,31,21,29,2,6,26,22,24,12,17,5,27,10,19,18,9,32,11,33,34,30,28,20/E:(30,31)/CRV:28.5/rA:34nCCCCCCCCNCOCCCCCCNCSCCCCCCCOCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;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:	7.05689
Area:	681.396
Solvation:	-9.978
Coulombic:	-50.8707

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	475.517
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.58
LogP (Chemaxon):	6.1

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