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Chemical ID: 7401848

Chemical ID:

7401848

Name [?]:

1-(3-benzo[1,3]dioxol-5-yl-6-methyl-heptyl)pyrrolidine

SMILES [?]:

CC(C)CCC(CCN1CCCC1)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C19H29NO2/c1-15(2)5-6-16(9-12-20-10-3-4-11-20)17-7-8-18-19(13-17)22-14-21-18/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,11,12,4,5,15,16,7,10,13,8,19,21,2,6,14,17,18,9,22,20/E:(1,2)(3,4)(10,11)/rA:22cCCCCCCCCNCCCCCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s9s12;s6;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₉NO₂
All Atoms:	51
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7821
Area:	536.963
Solvation:	-2.642
Coulombic:	-23.6594

Bond Count [?]

All:	24
Single:	21
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.439
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.27
LogP (Chemaxon):	4.44

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