ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5927152

c1ccc(cc1)CCNC(=O)CSc2nc3c(c4ccccc4n3Cc5cccc(c5)Cl)nn2

Chemical ID:

5927152

Name [?]:

None

SMILES [?]:

c1ccc(cc1)CCNC(=O)CSc2nc3c(c4ccccc4n3Cc5cccc(c5)Cl)nn2

InChi [?]:

InChI=1/C26H22ClN5OS/c27-20-10-6-9-19(15-20)16-32-22-12-5-4-11-21(22)24-25(32)29-26(31-30-24)34-17-23(33)28-14-13-18-7-2-1-3-8-18/h1-12,15H,13-14,16-17H2,(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,21,28,3,5,27,29,19,22,7,8,31,25,12,4,26,30,18,23,10,17,16,14,32,9,15,33,34,24,11,13/E:(2,3)(7,8)/rA:34nCCCCCCCCNCOCSCNCCCCCCCCNCCCCCCCClNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s24;s25;s26;d27;s28;d29;d26s30;s30;d17;d14s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClN₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2533
Area:	743.272
Solvation:	-3.3285
Coulombic:	-42.9901

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	488.005
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.95
LogP (Chemaxon):	5.71

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