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Chemical ID: 7217888

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(cc5)COc6ccccc6Cl

Chemical ID:

7217888

Name [?]:

None

SMILES [?]:

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(cc5)COc6ccccc6Cl

InChi [?]:

InChI=1/C25H17ClN6O/c26-21-8-4-5-9-22(21)33-15-17-10-12-18(13-11-17)23-29-25-20-14-28-32(19-6-2-1-3-7-19)24(20)27-16-31(25)30-23/h1-14,16H,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,30,29,3,5,31,28,21,23,20,24,10,25,17,22,19,4,9,32,27,14,8,12,33,18,11,13,15,16,7,26/E:(2,3)(6,7)(10,11)(12,13)/rA:33nCCCCCCNCCCNCNCNNCNCCCCCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₇ClN₆O
All Atoms:	50
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2939
Area:	687.984
Solvation:	-3.90571
Coulombic:	-33.8314

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	452.895
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.7
LogP (Chemaxon):	5.97

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