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Chemical ID: 4806784
Chemical ID:
4806784
Name [?]:
4-(8-quinolylmethyleneaminoamino)benzoic acid
SMILES [?]:
c1cc2cccnc2c(c1)C=NNc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C17H13N3O2/c21-17(22)13-6-8-15(9-7-13)20-19-11-14-4-1-3-12-5-2-10-18-16(12)14/h1-11,20H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,10,4,16,18,15,19,6,11,3,17,9,14,8,20,7,12,13,21,22/E:(6,7)(8,9)(21,22)/rA:22nCCCCCCNCCCCNNCCCCCCCOO/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;w11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31012 |
Area: | 491.484 |
Solvation: | -2.97699 |
Coulombic: | -43.6766 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.304 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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