ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5929392

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)C5CC5

Chemical ID:

5929392

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)C5CC5

InChi [?]:

InChI=1/C24H27N3O2/c1-16-13-14-27-21(15-16)26-22(23(27)25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)29-24(28)17-11-12-17/h5-6,9-10,13-15,17-18,25H,2-4,7-8,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,20,21,13,17,19,22,28,29,3,4,7,2,27,12,18,23,6,9,10,25,11,8,5,26,24/E:(3,4)(7,8)(11,12)/rA:29nCCCCNCCNCCNCCCCCCCCCCCCOCOCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3733
Area:	593.262
Solvation:	-2.45828
Coulombic:	-43.7427

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	389.49
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.25
LogP (Chemaxon):	5.18

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