ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6842228

Chemical ID:

6842228

Name [?]:

N-phenethyl-2-(p-tolyl)quinazolin-4-amine

SMILES [?]:

Cc1ccc(cc1)c2nc3ccccc3c(n2)NCCc4ccccc4

InChi [?]:

InChI=1/C23H21N3/c1-17-11-13-19(14-12-17)22-25-21-10-6-5-9-20(21)23(26-22)24-16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,13,12,22,26,14,11,3,7,4,6,20,19,2,21,5,15,10,8,16,18,9,17/E:(3,4)(7,8)(11,12)(13,14)/rA:26nCCCCCCCCNCCCCCCCNNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s12;d13;s10s14;d15;d8s16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃
All Atoms:	47
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7703
Area:	580.706
Solvation:	-1.74737
Coulombic:	-28.2331

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	339.433
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.79
LogP (Chemaxon):	6.12

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value