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Chemical ID: 5930204

c1ccc(cc1)CCC(=O)Oc2ccccc2c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930204

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CCC(=O)Oc2ccccc2c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C28H29N3O2/c32-26(19-18-21-11-3-1-4-12-21)33-24-16-8-7-15-23(24)27-28(29-22-13-5-2-6-14-22)31-20-10-9-17-25(31)30-27/h1,3-4,7-12,15-17,20,22,29H,2,5-6,13-14,18-19H2

InChi Info:

AuxInfo=1/0/N:1,31,2,6,30,32,15,14,23,22,3,5,29,33,16,13,24,7,8,21,4,28,17,12,25,9,18,19,27,26,20,10,11/E:(3,4)(5,6)(11,12)(13,14)/rA:33nCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;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:	14.1234
Area:	675.851
Solvation:	-2.77289
Coulombic:	-45.4024

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.549
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.39
LogP (Chemaxon):	6.27

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