ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7708729

Cc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

Chemical ID:

7708729

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)c4ccccc4

InChi [?]:

InChI=1/C24H21N3O2S/c1-18-12-14-21(15-13-18)29-16-23-25-26-24(27(23)20-10-6-3-7-11-20)30-17-22(28)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,18,27,29,17,19,26,30,16,20,3,7,4,6,9,22,2,25,15,5,23,10,13,11,12,14,24,8,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCOCCNNCNCCCCCCSCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₂S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	12.3569
Area:	666.155
Solvation:	-4.29699
Coulombic:	-30.6522

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.8
LogP (Chemaxon):	None

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