ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6776774

CCCNC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccc4c(c3)OCO4)C

Chemical ID:

6776774

Name [?]:

N-benzo[1,3]dioxol-5-yl-7-methyl-5-oxo-4-(propylcarbamoylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide

SMILES [?]:

CCCNC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)Nc3ccc4c(c3)OCO4)C

InChi [?]:

InChI=1/C20H20N4O5S/c1-3-6-21-15(25)8-24-9-22-19-16(20(24)27)11(2)17(30-19)18(26)23-12-4-5-13-14(7-12)29-10-28-13/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,21,25)(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,30,2,22,23,3,26,7,9,28,15,21,24,25,5,12,16,18,11,13,4,10,20,8,6,19,14,29,27,17/rA:30nCCCNCOCNCNCCCOCCSCONCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀N₄O₅S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6021
Area:	646.041
Solvation:	-5.5489
Coulombic:	-78.8135

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.463
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.6
LogP (Chemaxon):	1.65

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