ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4506437

Chemical ID:

4506437

Name [?]:

3,4-dimethoxy-N-[(5-methyl-2-thienyl)methyl]aniline

SMILES [?]:

Cc1ccc(s1)CNc2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C14H17NO2S/c1-10-4-6-12(18-10)9-15-11-5-7-13(16-2)14(8-11)17-3/h4-8,15H,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,16,3,10,4,11,14,7,2,9,5,12,13,8,17,15,6/rA:18nCCCCCSCNCCCCCCOCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.1224
Area:	469.739
Solvation:	-4.62107
Coulombic:	-26.6509

Bond Count [?]

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

Chemical Properties

Molecular Weight:	263.356
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.85
LogP (Chemaxon):	2.3

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