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Chemical ID: 7171815
Chemical ID:
7171815
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one
SMILES [?]:
c1cc(ccc1C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H27N3O8/c30-24(18-4-7-20-21(16-18)37-15-14-36-20)22-23(17-2-5-19(6-3-17)29(33)34)28(26(32)25(22)31)9-1-8-27-10-12-35-13-11-27/h2-7,16,23,31H,1,8-15H2/p+1
InChi Info:
AuxInfo=1/1/N:14,1,5,26,2,4,27,15,13,17,21,18,20,33,32,30,6,25,3,28,29,8,7,23,9,10,16,12,35,24,22,11,36,37,19,34,31/E:(2,3)(5,6)(10,11)(12,13)(33,34)/CRV:29.5/rA:37cCCCCCCCCCCONCCCN+CCOCCOCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s9;s8;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;s3;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N3O8+ |
All Atoms: | 65 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.8111 |
Area: | 711.488 |
Solvation: | -47.5983 |
Coulombic: | -40.999 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.516 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 2.4 |
LogP (Chemaxon): | -0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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