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Chemical ID: 4810172
Chemical ID:
4810172
Name [?]:
None
SMILES [?]:
CN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C20H14BrNO5/c1-22-16(10-3-5-11(6-4-10)20(25)26-2)15-17(23)13-9-12(21)7-8-14(13)27-18(15)19(22)24/h3-9,16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,19,23,20,22,10,11,8,18,21,9,7,12,4,3,5,14,15,24,17,2,6,16,25,26,13/E:(3,4)(5,6)/rA:27cCNCCCOCCCCCCOCCOBrCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;d4s13;s2s14;d15;s9;s3;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14BrNO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3873 |
Area: | 571.83 |
Solvation: | -3.90843 |
Coulombic: | -54.6135 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 428.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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