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Chemical ID: 4523541
Chemical ID:
4523541
Name [?]:
None
SMILES [?]:
CC12C3c4ccccc4C(C1C(=O)N(C2=O)c5cccc(c5)[N+](=O)[O-])c6c3cccc6
InChi [?]:
InChI=1/C25H18N2O4/c1-25-21-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)21)22(25)23(28)26(24(25)29)14-7-6-8-15(13-14)27(30)31/h2-13,20-22H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,30,6,29,19,18,20,8,31,5,28,22,17,21,9,26,4,27,10,3,11,12,15,2,14,23,13,16,24,25/E:(2,3)(4,5)(9,10)(11,12)(16,17)(18,19)(30,31)/CRV:27.5/rA:31cCCCCCCCCCCCCONCOCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;s11;d12;s12;s2s14;d15;s14;s17;d18;s19;d20;d17s21;s21;d23;s23;s10;s3s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H18N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.83761 |
Area: | 555.995 |
Solvation: | -8.06226 |
Coulombic: | -38.1544 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 410.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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