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Chemical ID: 5929356

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4cccc(c4)OC(=O)COc5ccc(cc5)Cl

Chemical ID:

5929356

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4cccc(c4)OC(=O)COc5ccc(cc5)Cl

InChi [?]:

InChI=1/C28H28ClN3O3/c1-19-14-15-32-25(16-19)31-27(28(32)30-22-7-3-2-4-8-22)20-6-5-9-24(17-20)35-26(33)18-34-23-12-10-21(29)11-13-23/h5-6,9-17,22,30H,2-4,7-8,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,20,19,13,17,21,31,33,30,34,3,4,7,23,27,2,18,32,12,29,22,6,25,9,10,35,11,8,5,26,28,24/E:(3,4)(7,8)(10,11)(12,13)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCOCOCOCCCCCCCl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s22;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈ClN₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1622
Area:	743.676
Solvation:	-4.42972
Coulombic:	-52.3447

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	489.993
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.8
LogP (Chemaxon):	6.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value