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Chemical ID: 4117541
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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