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Chemical ID: 5930192

c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5)Br

Chemical ID:

5930192

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-bromobenzoate

SMILES [?]:

c1ccc(c(c1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5)Br

InChi [?]:

InChI=1/C26H24BrN3O2/c27-22-11-5-4-10-21(22)26(31)32-20-15-13-18(14-16-20)24-25(28-19-8-2-1-3-9-19)30-17-7-6-12-23(30)29-24/h4-7,10-17,19,28H,1-3,8-9H2

InChi Info:

AuxInfo=1/0/N:29,28,30,1,2,21,20,27,31,6,3,22,12,14,11,15,19,13,26,10,5,4,23,16,17,7,32,25,24,18,8,9/E:(2,3)(8,9)(13,14)(15,16)/rA:32nCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s17;s25;s26;s27;s28;s29;s26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄BrN₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8592
Area:	655.834
Solvation:	-2.53671
Coulombic:	-46.3642

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	490.392
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.21
LogP (Chemaxon):	6.55

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

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Chemical Mix	Source	External ID	Descriptor	Value