ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6577491

Chemical ID:

6577491

Name [?]:

N-[4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)thiazol-2-yl]-3-nitrido-propanamide

SMILES [?]:

c1cc2c(cc1c3csc(n3)NC(=O)CC#N)OCCO2

InChi [?]:

InChI=1/C14H11N3O3S/c15-4-3-13(18)17-14-16-10(8-21-14)9-1-2-11-12(7-9)20-6-5-19-11/h1-2,7-8H,3,5-6H2,(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,15,16,20,19,5,8,6,7,3,4,13,10,17,11,12,14,21,18,9/rA:21nCCCCCCCCSCNNCOCCNOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;t16;s4;s18;s19;s3s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₃O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.79844
Area:	492.187
Solvation:	-5.50624
Coulombic:	-42.2614

Bond Count [?]

All:	23
Single:	16
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	301.322
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.05
LogP (Chemaxon):	2.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value