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Chemical ID: 4561930
Chemical ID:
4561930
Name [?]:
2-[(3-benzo[1,3]dioxol-5-yl-3-phenyl-propyl)carbamoyl]benzoic acid
SMILES [?]:
c1ccc(cc1)C(CCNC(=O)c2ccccc2C(=O)O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H21NO5/c26-23(19-8-4-5-9-20(19)24(27)28)25-13-12-18(16-6-2-1-3-7-16)17-10-11-21-22(14-17)30-15-29-21/h1-11,14,18H,12-13,15H2,(H,25,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,3,5,14,17,23,24,8,9,27,29,4,22,7,13,18,25,26,11,19,10,12,20,21,30,28/E:(2,3)(6,7)(27,28)/rA:30cCCCCCCCCCNCOCCCCCCCOOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;s7;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6242 |
Area: | 632.972 |
Solvation: | -5.20012 |
Coulombic: | -67.4468 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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