Chemical ID: 6381274

c1cc(ccc1C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)F
Chemical ID:
6381274
Name [?]:
4-fluoro-N-[(6-nitrobenzo[1,3]dioxol-5-yl)methyleneamino]benzamide
SMILES [?]:
c1cc(ccc1C(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)F
InChi [?]:
InChI=1/C15H10FN3O5/c16-11-3-1-9(2-4-11)15(20)18-17-7-10-5-13-14(24-8-23-13)6-12(10)19(21)22/h1-7H,8H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,16,11,22,6,12,3,17,14,15,7,24,10,9,18,8,19,20,23,21/E:(1,2)(3,4)(21,22)/CRV:19.5/rA:24nCCCCCCCONNCCCCCCCN+OO-OCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;s21;s14s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H10FN3O5
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:1.70427
Area:494.53
Solvation:-10.659
Coulombic:-47.8984
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:331.256
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.68
LogP (Chemaxon):3.02

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Descriptor Annotations

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