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Chemical ID: 3998161
Chemical ID:
3998161
Name [?]:
2-morpholinocarbonylbenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCOCC2)C(=O)O
InChi [?]:
InChI=1/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,14,11,13,5,4,7,15,9,8,16,17,12/E:(5,6)(7,8)(15,16)/rA:17nCCCCCCCONCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s4;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.53585 |
Area: | 390.507 |
Solvation: | -4.22683 |
Coulombic: | -51.8774 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.78 |
LogP (Chemaxon): | 0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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