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Chemical ID: 6836188

Chemical ID:

6836188

Name [?]:

3-(4-chlorophenyl)-7-methyl-8-phenyl-6-thia-1,4-diazabicyclo[3.3.0]octa-2,4,7-triene

SMILES [?]:

Cc1c(n2cc(nc2s1)c3ccc(cc3)Cl)c4ccccc4

InChi [?]:

InChI=1/C18H13ClN2S/c1-12-17(14-5-3-2-4-6-14)21-11-16(20-18(21)22-12)13-7-9-15(19)10-8-13/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,11,15,12,14,5,2,10,17,13,6,3,8,16,7,4,9/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCNCCNCSCCCCCCClCCCCCC/rB:s1;d2;s3;s4;d5;s6;s4d7;s2s8;s6;s10;d11;s12;d13;d10s14;s13;s3;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃ClN₂S
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4003
Area:	516.896
Solvation:	-1.52214
Coulombic:	-15.96

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	324.828
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.68
LogP (Chemaxon):	5.04

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