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Chemical ID: 5930544

CCCCCC(=O)Oc1ccccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4

Chemical ID:

5930544

Name [?]:

[2-(3-bromo-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] hexanoate

SMILES [?]:

CCCCCC(=O)Oc1ccccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4

InChi [?]:

InChI=1/C25H30BrN3O2/c1-2-3-5-14-23(30)31-21-13-9-8-12-20(21)24-25(27-19-10-6-4-7-11-19)29-17-18(26)15-16-22(29)28-24/h8-9,12-13,15-17,19,27H,2-7,10-11,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,29,4,28,30,12,11,27,31,13,10,5,20,21,18,19,26,14,9,22,6,15,16,24,25,23,17,7,8/E:(6,7)(10,11)/rA:31nCCCCCCOOCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;d18;s19;d20;s17s21;s15d22;s19;s16;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀BrN₃O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6043
Area:	676.837
Solvation:	-2.31666
Coulombic:	-44.6629

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	484.429
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.37
LogP (Chemaxon):	6.63

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