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Chemical ID: 6199433
Chemical ID:
6199433
Name [?]:
None
SMILES [?]:
CC12CC(c3cc(ccc3O1)Br)NC(=O)N2C4CCCCC4
InChi [?]:
InChI=1/C17H21BrN2O2/c1-17-10-14(13-9-11(18)7-8-15(13)22-17)19-16(21)20(17)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,8,9,6,3,7,17,5,4,10,14,2,12,13,16,15,11/E:(3,4)(5,6)/rA:22cCCCCCCCCCCOBrNCONCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s7;s4;s13;d14;s2s14;s16;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21BrN2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.40005 |
Area: | 465.951 |
Solvation: | -2.24874 |
Coulombic: | -39.6539 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 365.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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