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Chemical ID: 7117416
Chemical ID:
7117416
Name [?]:
4-(2-furylmethylamino)benzoic acid
SMILES [?]:
c1cc(oc1)CNc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C12H11NO3/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-7,13H,8H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,10,12,9,13,5,6,11,8,3,14,7,15,16,4/E:(3,4)(5,6)(14,15)/rA:16nCCCOCCNCCCCCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO3 |
All Atoms: | 27 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07693 |
Area: | 407.145 |
Solvation: | -3.1017 |
Coulombic: | -46.2938 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 217.221 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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