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Chemical ID: 7090175

Chemical ID:

7090175

Name [?]:

methyl 3-isocyanato-3-(3-methoxyphenyl)-propanoate

SMILES [?]:

COc1cccc(c1)C(CC(=O)OC)N=C=O

InChi [?]:

InChI=1/C12H13NO4/c1-16-10-5-3-4-9(6-10)11(13-8-14)7-12(15)17-2/h3-6,11H,7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,5,6,4,8,10,16,7,3,9,11,15,17,12,2,13/rA:17cCOCCCCCCCCCOOCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;s9;d15;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃NO₄
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	6.79629
Area:	432.914
Solvation:	-4.02657
Coulombic:	-36.5129

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	235.236
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.83
LogP (Chemaxon):	1.14

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