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Chemical ID: 6744385
Chemical ID:
6744385
Name [?]:
None
SMILES [?]:
CC12c3ccccc3C(c4c1cccc4)(C5C2C(=O)N(C5=O)c6ccc(cc6)C(=O)[O-])C
InChi [?]:
InChI=1/C27H21NO4/c1-26-17-7-3-5-9-19(17)27(2,20-10-6-4-8-18(20)26)22-21(26)23(29)28(24(22)30)16-13-11-15(12-14-16)25(31)32/h3-14,21-22H,1-2H3,(H,31,32)/p-1
InChi Info:
AuxInfo=1/1/N:1,32,5,13,6,14,4,12,7,15,25,27,24,28,26,23,3,11,8,10,17,16,18,21,29,2,9,20,19,22,30,31/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18,19,20)(21,22)(23,24)(26,27)(29,30)(31,32)/rA:32cCCCCCCCCCCCCCCCCCCONCOCCCCCCCOO-C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;d11;s12;d13;d10s14;s9;s2s16;s17;d18;s18;s16s20;d21;s20;s23;d24;s25;d26;d23s27;s26;d29;s29;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H20NO4- |
All Atoms: | 52 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -29.9941 |
Area: | 592.04 |
Solvation: | -44.7951 |
Coulombic: | -27.0422 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 422.452 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 5.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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