ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930393

CCC(=O)Oc1ccc(cc1OC)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C

Chemical ID:

5930393

Name [?]:

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

SMILES [?]:

CCC(=O)Oc1ccc(cc1OC)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C25H32BrN3O3/c1-8-21(30)32-18-11-9-16(13-19(18)31-7)22-23(28-25(5,6)15-24(2,3)4)29-14-17(26)10-12-20(29)27-22/h9-14,28H,8,15H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,30,31,32,26,27,13,2,8,19,7,20,10,17,28,9,18,6,11,21,3,14,15,29,25,23,22,24,16,4,12,5/E:(2,3,4)(5,6)/rA:32nCCCOOCCCCCCOCCCNCCCCCNBrNCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;d14;s15;s16;d17;s18;d19;s16s20;s14d21;s18;s15;s24;s25;s25;s25;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂BrN₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6714
Area:	648.778
Solvation:	-3.54802
Coulombic:	-50.9719

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	502.444
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.82
LogP (Chemaxon):	6.07

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