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Chemical ID: 5928336

Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5

Chemical ID:

5928336

Name [?]:

None

SMILES [?]:

Cc1ccccc1Cn2c3ccccc3c4c2nc(nn4)SCCCCC(=O)NCc5ccccc5

InChi [?]:

InChI=1/C29H29N5OS/c1-21-11-5-6-14-23(21)20-34-25-16-8-7-15-24(25)27-28(34)31-29(33-32-27)36-18-10-9-17-26(35)30-19-22-12-3-2-4-13-22/h2-8,11-16H,9-10,17-20H2,1H3,(H,30,35)

InChi Info:

AuxInfo=1/1/N:1,34,33,35,4,5,13,12,25,24,3,32,36,6,14,11,26,23,30,8,2,31,7,15,10,27,16,17,19,29,18,21,20,9,28,22/E:(3,4)(12,13)/rA:36nCCCCCCCCNCCCCCCCCNCNNSCCCCCONCCCCCCC/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;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉N₅OS
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	16.5824
Area:	788.52
Solvation:	-3.13058
Coulombic:	-43.5655

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	495.64
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.68
LogP (Chemaxon):	6.46

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