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Chemical ID: 4297227
Chemical ID:
4297227
Name [?]:
None
SMILES [?]:
Cc1cc(ccc1Cl)C2C3C(C(=O)N(C3=O)c4ccc(cc4)Br)C5(O2)C(=O)c6ccccc6C5=O
InChi [?]:
InChI=1/C27H17BrClNO5/c1-13-12-14(6-11-19(13)29)22-20-21(26(34)30(25(20)33)16-9-7-15(28)8-10-16)27(35-22)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3
InChi Info:
AuxInfo=1/0/N:1,30,31,29,32,5,19,21,18,22,6,3,2,4,20,17,28,33,7,10,11,9,26,34,15,12,24,23,8,14,27,35,16,13,25/E:(2,3)(4,5)(7,8)(9,10)(17,18)(23,24)(31,32)/rA:35cCCCCCCCClCCCCONCOCCCCCCBrCOCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s12;s10s14;d15;s14;s17;d18;s19;d20;d17s21;s20;s11;s9s24;s24;d26;s26;s28;d29;s30;d31;d28s32;s24s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H17BrClNO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.9731 |
Area: | 685.204 |
Solvation: | -4.15705 |
Coulombic: | -50.5256 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 550.784 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.53 |
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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