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Chemical ID: 5929063
Chemical ID:
5929063
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-chloro-3-nitro-benzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(c(c4)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C25H23ClN4O4/c1-15-11-12-29-21(13-15)27-22(23(29)28-25(2,3)4)16-5-8-18(9-6-16)34-24(31)17-7-10-19(26)20(14-17)30(32)33/h5-14,28H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,17,21,26,18,20,27,3,4,7,30,2,16,25,19,28,29,6,9,10,23,12,34,8,11,5,31,24,32,33,22/E:(2,3,4)(5,6)(8,9)(32,33)/CRV:30.5/rA:34nCCCCNCCNCCNCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23ClN4O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.50379 |
Area: | 696.517 |
Solvation: | -8.90913 |
Coulombic: | -53.6191 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 478.927 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.63 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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