Chemical ID: 4121571

c1cc(cnc1)CNc2ccc(cc2N)C(=O)O
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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Descriptor Annotations

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