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Chemical ID: 6269194

c1cc2c(cc1c3csc(n3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-])OCCO2

Chemical ID:

6269194

Name [?]:

2-chloro-N-[4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)thiazol-2-yl]-5-nitro-benzamide

SMILES [?]:

c1cc2c(cc1c3csc(n3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-])OCCO2

InChi [?]:

InChI=1/C18H12ClN3O5S/c19-13-3-2-11(22(24)25)8-12(13)17(23)21-18-20-14(9-28-18)10-1-4-15-16(7-10)27-6-5-26-15/h1-4,7-9H,5-6H2,(H,20,21,23)

InChi Info:

AuxInfo=1/1/N:1,18,19,2,27,26,5,16,8,6,17,15,20,7,3,4,13,10,21,11,12,22,14,23,24,28,25,9/E:(24,25)/CRV:22.5/rA:28nCCCCCCCCSCNNCOCCCCCCClN+OO-OCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s17;d22;s22;s4;s25;s26;s3s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₂ClN₃O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.70026
Area:	607.594
Solvation:	-10.4896
Coulombic:	-52.2986

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	417.824
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.84
LogP (Chemaxon):	4.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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