ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5928343

Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCCOC

Chemical ID:

5928343

Name [?]:

None

SMILES [?]:

Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCCOC

InChi [?]:

InChI=1/C25H29N5O2S/c1-18-9-3-4-10-19(18)17-30-21-12-6-5-11-20(21)23-24(30)27-25(29-28-23)33-16-8-7-13-22(31)26-14-15-32-2/h3-6,9-12H,7-8,13-17H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,33,4,5,13,12,25,24,3,6,14,11,26,30,31,23,8,2,7,15,10,27,16,17,19,29,18,21,20,9,28,32,22/rA:33nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s18;d19;d16s20;s19;s22;s23;s24;s25;s26;d27;s27;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1789
Area:	748.808
Solvation:	-4.54134
Coulombic:	-49.0095

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	463.596
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.78
LogP (Chemaxon):	4.51

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