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Chemical ID: 7679271

COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br)nn2

Chemical ID:

7679271

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccc(cc4)Br)nn2

InChi [?]:

InChI=1/C19H15BrN6O3/c1-29-15-8-6-14(7-9-15)26-18-17(23-24-26)19(28)25(11-21-18)10-16(27)22-13-4-2-12(20)3-5-13/h2-9,11H,10H2,1H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,23,25,22,26,5,7,4,8,17,15,24,21,6,3,18,11,10,12,27,16,20,28,29,14,9,19,13,2/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCOCCCCCCNCCCONCNCCONCCCCCCBrNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s11;s9d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅BrN₆O₃
All Atoms:	44
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	10.2373
Area:	617.067
Solvation:	-5.18937
Coulombic:	-54.7614

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.92
LogP (Chemaxon):	None

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