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Chemical ID: 4674827
Chemical ID:
4674827
Name [?]:
[2-carboxy-1-[(1-methoxycarbonyl-2-phenyl-ethyl)carbamoyl]ethyl]ammonium
SMILES [?]:
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)[NH3+]
InChi [?]:
InChI=1/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,9,11,8,12,6,17,7,16,5,18,14,3,21,13,19,20,15,4,2/E:(3,4)(5,6)(17,18)/rA:21cCOCOCCCCCCCCNCOCCCOON+/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s5;s13;d14;s14;s16;s17;d18;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19N2O5+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -28.1419 |
Area: | 505.175 |
Solvation: | -40.7713 |
Coulombic: | -20.731 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 295.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -0.08 |
LogP (Chemaxon): | -2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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