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Chemical ID: 4826395

Chemical ID:

4826395

Name [?]:

6-bromo-3-(4-methoxyphenyl)-2-methyl-quinazolin-4-one

SMILES [?]:

Cc1nc2ccc(cc2c(=O)n1c3ccc(cc3)OC)Br

InChi [?]:

InChI=1/C16H13BrN2O2/c1-10-18-15-8-3-11(17)9-14(15)16(20)19(10)12-4-6-13(21-2)7-5-12/h3-9H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,6,14,18,15,17,5,8,2,7,13,16,9,4,10,21,3,12,11,19/E:(4,5)(6,7)/rA:21nCCNCCCCCCCONCCCCCCOCBr/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;d10;s2s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃BrN₂O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.81455
Area:	473.934
Solvation:	-3.03381
Coulombic:	-29.0888

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	345.191
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.35
LogP (Chemaxon):	3.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value