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Chemical ID: 7432778
Chemical ID:
7432778
Name [?]:
None
SMILES [?]:
CCN(CC)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccc(cc4)C
InChi [?]:
InChI=1/C25H27BrN2O3/c1-4-27(5-2)13-6-14-28-22(17-9-7-16(3)8-10-17)21-23(29)19-15-18(26)11-12-20(19)31-24(21)25(28)30/h7-12,15,22H,4-6,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,31,2,4,7,27,29,26,30,17,18,6,8,15,28,25,16,14,19,11,10,12,21,22,24,3,9,13,23,20/E:(1,2)(4,5)(7,8)(9,10)/rA:31cCCNCCCCCNCCCOCCCCCCOCCOBrCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27BrN2O3 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6108 |
Area: | 644.305 |
Solvation: | -3.49686 |
Coulombic: | -40.738 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 483.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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