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Chemical ID: 5716240

Chemical ID:

5716240

Name [?]:

8-(dimethylammoniomethyl)-2-oxo-4-propyl-chromen-7-olate

SMILES [?]:

CCCc1cc(=O)oc2c1ccc(c2C[NH+](C)C)[O-]

InChi [?]:

InChI=1/C15H19NO3/c1-4-5-10-8-14(18)19-15-11(10)6-7-13(17)12(15)9-16(2)3/h6-8,17H,4-5,9H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,17,18,2,3,11,12,5,15,4,10,14,13,6,9,16,19,7,8/E:(2,3)/rA:19nCCCCCCOOCCCCCCCN+CCO-/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s14;s15;s16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉NO₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.7485
Area:	448.186
Solvation:	-27.9532
Coulombic:	-23.4684

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	261.316
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.51
LogP (Chemaxon):	2.8

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value