ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3993699

Chemical ID:

3993699

Name [?]:

2-[(7,8-dimethyl-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)sulfanyl]acetic acid

SMILES [?]:

Cc1c(sc2c1c(ncn2)SCC(=O)O)C

InChi [?]:

InChI=1/C10H10N2O2S2/c1-5-6(2)16-10-8(5)9(11-4-12-10)15-3-7(13)14/h4H,3H2,1-2H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,16,12,9,2,3,13,6,7,5,8,10,14,15,11,4/E:(13,14)/rA:16nCCCSCCCNCNSCCOOC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₀N₂O₂S₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.02888
Area:	412.236
Solvation:	-2.27704
Coulombic:	-37.3405

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	254.331
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	0.54
LogP (Chemaxon):	2.43

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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