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Chemical ID: 6507565
Chemical ID:
6507565
Name [?]:
N-(3-hydroxypropyl)-2-nitro-benzenesulfonamide
SMILES [?]:
c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCCO
InChi [?]:
InChI=1/C9H12N2O5S/c12-7-3-6-10-17(15,16)9-5-2-1-4-8(9)11(13)14/h1-2,4-5,10,12H,3,6-7H2
InChi Info:
AuxInfo=1/0/N:1,2,15,6,3,14,16,5,4,13,7,17,8,9,11,12,10/E:(13,14)(15,16)/CRV:11.5,17.6/rA:17nCCCCCCN+OO-SOONCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H12N2O5S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.40747 |
Area: | 417.703 |
Solvation: | -9.03511 |
Coulombic: | -37.0975 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 260.268 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.29 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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