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Chemical ID: 7432830
Chemical ID:
7432830
Name [?]:
None
SMILES [?]:
CCN(CC)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccccc4
InChi [?]:
InChI=1/C24H25BrN2O3/c1-3-26(4-2)13-8-14-27-21(16-9-6-5-7-10-16)20-22(28)18-15-17(25)11-12-19(18)30-23(20)24(27)29/h5-7,9-12,15,21H,3-4,8,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,28,27,29,7,26,30,17,18,6,8,15,25,16,14,19,11,10,12,21,22,24,3,9,13,23,20/E:(1,2)(3,4)(6,7)(9,10)/rA:30cCCNCCCCCNCCCOCCCCCCOCCOBrCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O3 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1273 |
Area: | 624.61 |
Solvation: | -3.48795 |
Coulombic: | -40.9895 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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