Chemical ID: 5429314

c1ccc2c(c1)OCC(O2)CNc3ccc(cc3Cl)[N+](=O)[O-]
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

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