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Chemical ID: 6831908
Chemical ID:
6831908
Name [?]:
3-(4-oxo-2-phenyl-6,7-dihydro-5H-indol-1-yl)benzoate
SMILES [?]:
c1ccc(cc1)c2cc3c(n2c4cccc(c4)C(=O)[O-])CCCC3=O
InChi [?]:
InChI=1/C21H17NO3/c23-20-11-5-10-18-17(20)13-19(14-6-2-1-3-7-14)22(18)16-9-4-8-15(12-16)21(24)25/h1-4,6-9,12-13H,5,10-11H2,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,22,3,5,15,13,21,23,17,8,4,16,12,9,10,7,24,18,11,25,19,20/E:(2,3)(6,7)(24,25)/rA:25nCCCCCCCCCCNCCCCCCCOO-CCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s10;s21;s22;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16NO3- |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.3397 |
Area: | 516.913 |
Solvation: | -44.2626 |
Coulombic: | -15.4348 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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