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Chemical ID: 5987606
Chemical ID:
5987606
Name [?]:
[5-(2-chlorophenyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-(3,3,5-trimethyl-7-azabicyclo[3.2.1]oct-7-yl)-methanone
SMILES [?]:
CC1(CC2CC(C1)(CN2C(=O)c3cc(nn3c4cccc(c4)[N+](=O)[O-])c5ccccc5Cl)C)C
InChi [?]:
InChI=1/C26H27ClN4O3/c1-25(2)13-19-14-26(3,15-25)16-29(19)24(32)23-12-22(20-9-4-5-10-21(20)27)28-30(23)17-7-6-8-18(11-17)31(33)34/h4-12,19H,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,33,28,29,19,18,20,27,30,22,13,3,5,7,8,17,21,4,26,31,14,12,10,2,6,32,15,9,16,23,11,24,25/E:(1,2)(33,34)/CRV:31.5/rA:34cCCCCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCClCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;s10;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s14;s26;d27;s28;d29;d26s30;s31;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.86003 |
Area: | 671.231 |
Solvation: | -7.92075 |
Coulombic: | -36.7949 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.97 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.76 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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