ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7690942

CCOC(=O)c1c2c(sc1NC(=O)c3cc(nn3C)C(=O)N4CCOCC4)CCCC2

Chemical ID:

7690942

Name [?]:

None

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)c3cc(nn3C)C(=O)N4CCOCC4)CCCC2

InChi [?]:

InChI=1/C21H26N4O5S/c1-3-30-21(28)17-13-6-4-5-7-16(13)31-19(17)22-18(26)15-12-14(23-24(15)2)20(27)25-8-10-29-11-9-25/h12H,3-11H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,19,2,30,29,31,28,23,27,24,26,15,7,16,14,8,6,12,10,20,4,11,17,18,22,13,21,5,25,3,9/E:(8,9)(10,11)/rA:31nCCOCOCCCSCNCOCCCNNCCONCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s18;s16;d20;s20;s22;s23;s24;s25;s22s26;s8;s28;s29;s7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₄O₅S
All Atoms:	57
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	11.7335
Area:	672.313
Solvation:	-5.07431
Coulombic:	-71.2003

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.15
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