Chemical ID: 4117541

c1cc2ccc3ccc(c4c3c2c(c1)cc4)[N+](=O)[O-]
Chemical ID:
4117541
Name [?]:
1-nitropyrene
SMILES [?]:
c1cc2ccc3ccc(c4c3c2c(c1)cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,14,4,5,15,7,16,8,3,13,6,10,9,12,11,17,18,19/E:(18,19)/CRV:17.5/rA:19nCCCCCCCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;s5;s6;d7;s8;d9;d6s10;s3s11;d12;d1s13;s13;s10d15;s9;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9NO2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:4.14684
Area:392.849
Solvation:-5.67439
Coulombic:-15.5679
Bond Count [?]
All:22
Single:13
Double:9
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:247.248
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.91
LogP (Chemaxon):4.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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