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Chemical ID: 5429314
Chemical ID:
5429314
Name [?]:
2-chloro-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)-4-nitro-aniline
SMILES [?]:
c1ccc2c(c1)OCC(O2)CNc3ccc(cc3Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H13ClN2O4/c16-12-7-10(18(19)20)5-6-13(12)17-8-11-9-21-14-3-1-2-4-15(14)22-11/h1-7,11,17H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,14,17,11,8,16,9,18,13,5,4,19,12,20,21,22,7,10/E:(19,20)/CRV:18.5/rA:22cCCCCCCOCCOCNCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.19771 |
Area: | 510.079 |
Solvation: | -8.55427 |
Coulombic: | -40.4316 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.728 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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