ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3853731

COc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccc(cc4)C(=O)O

Chemical ID:

3853731

Name [?]:

None

SMILES [?]:

COc1ccc2c(c1)c3c([nH]2)nc(nn3)SCC(=O)Nc4ccc(cc4)C(=O)O

InChi [?]:

InChI=1/C19H15N5O4S/c1-28-12-6-7-14-13(8-12)16-17(21-14)22-19(24-23-16)29-9-15(25)20-11-4-2-10(3-5-11)18(26)27/h2-8H,9H2,1H3,(H,20,25)(H,26,27)(H,21,22,24)

InChi Info:

AuxInfo=1/1/N:1,23,25,22,26,4,5,8,17,24,21,3,7,6,18,9,10,27,13,20,11,12,15,14,19,28,29,2,16/E:(2,3)(4,5)(26,27)/rA:29nCOCCCCCCCCNNCNNSCCONCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d10;s12;d13;d9s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅N₅O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6012
Area:	627.597
Solvation:	-5.0887
Coulombic:	-76.6848

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.42
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.54
LogP (Chemaxon):	2.14

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