ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7301267

Chemical ID:

7301267

Name [?]:

cyclopropylcarbamoylmethyl 2,3-dimethylbenzoate

SMILES [?]:

Cc1cccc(c1C)C(=O)OCC(=O)NC2CC2

InChi [?]:

InChI=1/C14H17NO3/c1-9-4-3-5-12(10(9)2)14(17)18-8-13(16)15-11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,8,4,3,5,17,18,12,2,7,16,6,13,9,15,14,10,11/E:(6,7)/rA:18nCCCCCCCCCOOCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s11;s12;d13;s13;s15;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₃
All Atoms:	35
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.66579
Area:	456.315
Solvation:	-2.74209
Coulombic:	-41.5494

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	247.29
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.55
LogP (Chemaxon):	1.85

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