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Chemical ID: 5191541
Chemical ID:
5191541
Name [?]:
4-[[3-(3-phenylpropylamino)phenyl]methylamino]benzoic acid
SMILES [?]:
c1ccc(cc1)CCCNc2cccc(c2)CNc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C23H24N2O2/c26-23(27)20-11-13-21(14-12-20)25-17-19-8-4-10-22(16-19)24-15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-14,16,24-25H,5,9,15,17H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,8,3,5,14,7,12,21,23,20,24,9,16,17,4,15,22,19,11,25,10,18,26,27/E:(2,3)(6,7)(11,12)(13,14)(26,27)/rA:27nCCCCCCCCCNCCCCCCCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0592 |
Area: | 636.07 |
Solvation: | -2.84255 |
Coulombic: | -54.3517 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.449 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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