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Chemical ID: 5562389

Chemical ID:

5562389

Name [?]:

4-acetonyl-3-(chloromethyl)-7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

Cc1c(sc2c1c(=O)n(c(n2)CCl)CC(=O)C)C

InChi [?]:

InChI=1/C12H13ClN2O2S/c1-6(16)5-15-9(4-13)14-11-10(12(15)17)7(2)8(3)18-11/h4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:17,1,18,12,14,15,2,3,10,6,5,7,13,11,9,16,8,4/rA:18nCCCSCCCONCNCClCCOCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s9;s14;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃ClN₂O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.53688
Area:	448.706
Solvation:	-3.68076
Coulombic:	-27.6767

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	284.763
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	0.3
LogP (Chemaxon):	2.39

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