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Chemical ID: 5930190

CCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930190

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C28H29N3O2/c1-2-20-11-13-22(14-12-20)28(32)33-24-17-15-21(16-18-24)26-27(29-23-8-4-3-5-9-23)31-19-7-6-10-25(31)30-26/h6-7,10-19,23,29H,2-5,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,31,30,32,23,22,29,33,24,4,8,5,7,14,16,13,17,21,3,15,6,28,12,25,18,19,9,27,26,20,10,11/E:(4,5)(8,9)(11,12)(13,14)(15,16)(17,18)/rA:33nCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;d21;s22;d23;s20s24;s18d25;s19;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7034
Area:	683.153
Solvation:	-2.37542
Coulombic:	-47.1109

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.549
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.31
LogP (Chemaxon):	6.62

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