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Chemical ID: 6201900
Chemical ID:
6201900
Name [?]:
[5-bromo-7-[(2-ethyl-1-piperidyl)sulfonyl]indolin-1-yl]-cyclopropyl-methanone
SMILES [?]:
CCC1CCCCN1S(=O)(=O)c2cc(cc3c2N(CC3)C(=O)C4CC4)Br
InChi [?]:
InChI=1/C19H25BrN2O3S/c1-2-16-5-3-4-9-22(16)26(24,25)17-12-15(20)11-14-8-10-21(18(14)17)19(23)13-6-7-13/h11-13,16H,2-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,5,6,4,24,25,20,7,19,15,13,23,16,14,3,12,17,21,26,18,8,22,10,11,9/E:(6,7)(24,25)/CRV:26.6/rA:26cCCCCCCCNSOOCCCCCCNCCCOCCCBr/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;s18;s16s19;s18;d21;s21;s23;s23s24;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.73386 |
Area: | 534.257 |
Solvation: | -3.62258 |
Coulombic: | -21.1321 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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