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Chemical ID: 7276012

Chemical ID:

7276012

Name [?]:

2-(4-chloro-2,6-dimethyl-phenoxy)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene

SMILES [?]:

Cc1cc(cc(c1Oc2c3ccsc3ncn2)C)Cl

InChi [?]:

InChI=1/C14H11ClN2OS/c1-8-5-10(15)6-9(2)12(8)18-13-11-3-4-19-14(11)17-7-16-13/h3-7H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,11,12,3,5,16,2,6,4,10,7,9,14,19,17,15,8,13/E:(1,2)(5,6)(8,9)/rA:19nCCCCCCCOCCCCSCNCNCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d10s13;s14;d15;d9s16;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁ClN₂OS
All Atoms:	30
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.92059
Area:	457.328
Solvation:	-1.51262
Coulombic:	-21.2787

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	290.769
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.88
LogP (Chemaxon):	4.97

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