ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7226637

Chemical ID:

7226637

Name [?]:

None

SMILES [?]:

CC1C2Cc3ccc(cc3C1(CC[NH+]2CC=C)C)O

InChi [?]:

InChI=1/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:17,1,18,16,6,7,12,15,13,4,9,2,5,8,10,3,11,14,19/rA:19cCCCCCCCCCCCCCN+CCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s3s13;s14;s15;d16;s11;s8;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄NO+
All Atoms:	43
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	-19.4623
Area:	427.059
Solvation:	-30.1388
Coulombic:	10.1757

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	2
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.11
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value