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Chemical ID: 6928340

Chemical ID:

6928340

Name [?]:

4-bromo-N-[3-(2,3,4,5-tetrahydropyrrol-1-yl)propyl]benzamide

SMILES [?]:

c1cc(ccc1C(=O)NCCC[NH+]2CCCC2)Br

InChi [?]:

InChI=1/C14H19BrN2O/c15-13-6-4-12(5-7-13)14(18)16-8-3-11-17-9-1-2-10-17/h4-7H,1-3,8-11H2,(H,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:15,16,11,1,5,2,4,10,14,17,12,6,3,7,18,9,13,8/E:(1,2)(4,5)(6,7)(9,10)/rA:18nCCCCCCCONCCCN+CCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s14;s15;s13s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀BrN₂O+
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.2477
Area:	483.176
Solvation:	-32.3271
Coulombic:	7.1418

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.225
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.94
LogP (Chemaxon):	2.09

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