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Chemical ID: 6428972

Cc1cccc(c1OCc2nc3ccccc3c(=O)n2N=Cc4ccc(cc4)OCC(=O)O)C

Chemical ID:

6428972

Name [?]:

2-[4-[[2-[(2,6-dimethylphenoxy)methyl]-4-oxo-quinazolin-3-yl]iminomethyl]phenoxy]acetic acid

SMILES [?]:

Cc1cccc(c1OCc2nc3ccccc3c(=O)n2N=Cc4ccc(cc4)OCC(=O)O)C

InChi [?]:

InChI=1/C26H23N3O5/c1-17-6-5-7-18(2)25(17)34-15-23-28-22-9-4-3-8-21(22)26(32)29(23)27-14-19-10-12-20(13-11-19)33-16-24(30)31/h3-14H,15-16H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,34,15,14,4,3,5,16,13,24,28,25,27,22,9,30,2,6,23,26,17,12,10,31,7,18,21,11,20,32,33,19,29,8/E:(1,2)(6,7)(10,11)(12,13)(17,18)(30,31)/rA:34nCCCCCCCOCCNCCCCCCCONNCCCCCCCOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;d31;s31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.832
Area:	679.091
Solvation:	-6.14531
Coulombic:	-65.0705

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	457.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.54
LogP (Chemaxon):	4.67

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