Chemical ID: 4177101

c1cc(ccc1C=CC(=O)c2ccc3c(c2)OCCO3)[N+](=O)[O-]
Chemical ID:
4177101
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-(4-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C=CC(=O)c2ccc3c(c2)OCCO3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13NO5/c19-15(7-3-12-1-5-14(6-2-12)18(20)21)13-4-8-16-17(11-13)23-10-9-22-16/h1-8,11H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,7,12,2,4,8,13,19,18,16,6,11,3,9,14,15,21,10,22,23,20,17/E:(1,2)(5,6)(20,21)/CRV:18.5/rA:23nCCCCCCCCCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:3.53644
Area:497.669
Solvation:-8.90528
Coulombic:-37.5458
Bond Count [?]
All:25
Single:16
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:311.289
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.24
LogP (Chemaxon):3.28

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Descriptor Annotations

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