Chemical ID: 7212443

CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C(F)(F)F)Cl)C2CC2
Chemical ID:
7212443
Name [?]:
2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]propyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C(F)(F)F)Cl)C2CC2
InChi [?]:
InChI=1/C17H26ClF3N4O/c1-4-24(5-2)10-11(3)22-13(26)8-9-25-15(12-6-7-12)14(18)16(23-25)17(19,20)21/h11-12H,4-10H2,1-3H3,(H,22,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,2,4,25,26,12,13,6,7,24,10,16,15,17,19,23,20,21,22,9,18,3,14,11/E:(1,2)(4,5)(6,7)(19,20,21)/rA:26cCCN+CCCCCNCOCCNCCCNCFFFClCCC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s15;s24;s24s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H27ClF3N4O+
All Atoms:53
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:-17.6892
Area:595.083
Solvation:-32.5663
Coulombic:-14.7126
Bond Count [?]
All:27
Single:24
Double:3
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:395.871
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.91
LogP (Chemaxon):2.68

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Descriptor Annotations

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