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Chemical ID: 7218569

COc1ccc(cc1COc2ccccc2Cl)c3nc4c5cnn(c5ncn4n3)c6ccccc6

Chemical ID:

7218569

Name [?]:

None

SMILES [?]:

COc1ccc(cc1COc2ccccc2Cl)c3nc4c5cnn(c5ncn4n3)c6ccccc6

InChi [?]:

InChI=1/C26H19ClN6O2/c1-34-22-12-11-17(13-18(22)15-35-23-10-6-5-9-21(23)27)24-30-26-20-14-29-33(19-7-3-2-4-8-19)25(20)28-16-32(26)31-24/h2-14,16H,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,33,32,34,14,13,31,35,15,12,5,4,7,22,9,27,6,8,30,21,16,3,11,18,25,20,17,26,23,19,29,28,24,2,10/E:(3,4)(7,8)/rA:35nCOCCCCCCCOCCCCCCClCNCCCNNCNCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s6;s18;d19;s20;s21;d22;s23;d21s24;s25;d26;s20s27;d18s28;s24;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉ClN₆O₂
All Atoms:	54
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4385
Area:	716.179
Solvation:	-4.46602
Coulombic:	-40.9922

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	482.921
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.62
LogP (Chemaxon):	5.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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