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Chemical ID: 5930234

COc1cc(ccc1OC(=O)c2ccco2)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930234

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccco2)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C25H25N3O4/c1-30-21-16-17(12-13-19(21)32-25(29)20-10-7-15-31-20)23-24(26-18-8-3-2-4-9-18)28-14-6-5-11-22(28)27-23/h5-7,10-16,18,26H,2-4,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,29,31,22,21,14,28,32,13,23,6,7,20,15,4,5,27,8,12,3,24,17,18,10,26,25,19,11,2,16,9/E:(3,4)(8,9)/rA:32nCOCCCCCCOCOCCCCOCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;d12;s13;d14;s12s15;s5;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s18;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4505
Area:	648.385
Solvation:	-4.75913
Coulombic:	-60.2023

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.484
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.76
LogP (Chemaxon):	4.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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