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Chemical ID: 4719608

COc1ccc(cc1)Nc2nc3ccccc3c4n2c(nn4)c5ccc(cc5)Br

Chemical ID:

4719608

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)Nc2nc3ccccc3c4n2c(nn4)c5ccc(cc5)Br

InChi [?]:

InChI=1/C22H16BrN5O/c1-29-17-12-10-16(11-13-17)24-22-25-19-5-3-2-4-18(19)21-27-26-20(28(21)22)14-6-8-15(23)9-7-14/h2-13H,1H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,24,28,25,27,5,7,4,8,23,26,6,3,17,12,20,18,10,29,9,11,21,22,19,2/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCOCCCCCCNCNCCCCCCCNCNNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;s10s18;s19;d20;d18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆BrN₅O
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6318
Area:	584.45
Solvation:	-2.9795
Coulombic:	-38.8452

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	446.3
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.95
LogP (Chemaxon):	5.11

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