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Chemical ID: 5729271
Chemical ID:
5729271
Name [?]:
2-[2-(2,3,4,5-tetrahydropyrrol-1-yl)ethylcarbamoyl]benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NCC[NH+]2CCCC2)C(=O)O
InChi [?]:
InChI=1/C14H18N2O3/c17-13(15-7-10-16-8-3-4-9-16)11-5-1-2-6-12(11)14(18)19/h1-2,5-6H,3-4,7-10H2,(H,15,17)(H,18,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,14,15,6,3,10,13,16,11,5,4,7,17,9,12,8,18,19/E:(3,4)(8,9)(18,19)/rA:19nCCCCCCCONCCN+CCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s14;s12s15;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19N2O3+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.3261 |
Area: | 462.685 |
Solvation: | -32.8932 |
Coulombic: | -18.8699 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 263.312 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.4 |
LogP (Chemaxon): | -2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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