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Chemical ID: 5336101
Chemical ID:
5336101
Name [?]:
2-iodo-N-quinuclidin-3-yl-benzamide
SMILES [?]:
c1ccc(c(c1)C(=O)NC2CN3CCC2CC3)I
InChi [?]:
InChI=1/C14H17IN2O/c15-12-4-2-1-3-11(12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,16,13,17,11,15,5,4,10,7,18,9,12,8/E:(5,6)(7,8)/rA:18cCCCCCCCONCCNCCCCCI/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s10s14;s15;s12s16;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17IN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02734 |
Area: | 439.237 |
Solvation: | -1.95359 |
Coulombic: | -27.5481 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.202 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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