ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5773862

Chemical ID:

5773862

Name [?]:

5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-amine

SMILES [?]:

c1ccc2c(c1)c(c[nH]2)Cc3nnc(s3)N

InChi [?]:

InChI=1/C11H10N4S/c12-11-15-14-10(16-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H2,12,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,10,8,7,5,4,11,14,16,9,12,13,15/rA:16nCCCCCCCCNCCNNCSN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;d11;s12;d13;s11s14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₄S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.14805
Area:	398.85
Solvation:	-1.82319
Coulombic:	-32.3782

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	230.29
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.32
LogP (Chemaxon):	1.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value