ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6144867

Cc1cc2nnc(n2c3c1cccc3)SCCC(=O)Nc4ccc(cc4)c5ccccc5

Chemical ID:

6144867

Name [?]:

None

SMILES [?]:

Cc1cc2nnc(n2c3c1cccc3)SCCC(=O)Nc4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C26H22N4OS/c1-18-17-24-28-29-26(30(24)23-10-6-5-9-22(18)23)32-16-15-25(31)27-21-13-11-20(12-14-21)19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,12,13,28,32,11,14,23,25,22,26,17,16,3,2,27,24,21,10,9,4,18,7,20,5,6,8,19,15/E:(3,4)(7,8)(11,12)(13,14)/rA:32nCCCCNNCNCCCCCCSCCCONCCCCCCCCCCCC/rB:s1;d2;s3;d4;s5;d6;s4s7;s8;s2s9;d10;s11;d12;d9s13;s7;s15;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₄OS
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7886
Area:	679.971
Solvation:	-3.21069
Coulombic:	-35.0164

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	438.545
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.0
LogP (Chemaxon):	6.29

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