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Chemical ID: 4121571
Chemical ID:
4121571
Name [?]:
3-amino-4-(3-pyridylmethylamino)benzoic acid
SMILES [?]:
c1cc(cnc1)CNc2ccc(cc2N)C(=O)O
InChi [?]:
InChI=1/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,6,13,4,7,3,12,14,9,16,15,5,8,17,18/E:(17,18)/rA:18nCCCCNCCNCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06626 |
Area: | 441.497 |
Solvation: | -2.97116 |
Coulombic: | -60.1771 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 243.261 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 0.92 |
LogP (Chemaxon): | 0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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