ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7176807

Chemical ID:

7176807

Name [?]:

methyl 3-amino-5-methoxy-1H-indole-2-carboxylate

SMILES [?]:

COc1ccc2c(c1)c(c([nH]2)C(=O)OC)N

InChi [?]:

InChI=1/C11H12N2O3/c1-15-6-3-4-8-7(5-6)9(12)10(13-8)11(14)16-2/h3-5,13H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,4,5,8,3,7,6,9,10,12,16,11,13,2,14/rA:16nCOCCCCCCCCNCOOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;d12;s12;s14;s9;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₃
All Atoms:	28
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.7519
Area:	388.436
Solvation:	-2.95901
Coulombic:	-55.4919

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	220.225
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.98
LogP (Chemaxon):	1.37

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