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Chemical ID: 5641295

Cc1cc(cc(c1)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-])C

Chemical ID:

5641295

Name [?]:

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

SMILES [?]:

Cc1cc(cc(c1)n2c(=O)c3ccccc3nc2SCc4cc(cc5c4OCOC5)[N+](=O)[O-])C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,34,13,14,12,15,3,7,5,24,22,30,20,28,2,4,25,21,6,23,11,16,26,9,18,17,8,31,10,32,33,29,27,19/E:(1,2)(8,9)(15,16)(30,31)/CRV:28.5/rA:34nCCCCCCCNCOCCCCCCNCSCCCCCCCOCOCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s8d17;s18;s19;s20;s21;d22;s23;d24;d21s25;s26;s27;s28;s25s29;s23;d31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.33534
Area:	693.342
Solvation:	-9.99821
Coulombic:	-50.8061

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:	4.79
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

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Chemical Mix	Source	External ID	Descriptor	Value