Aqabamycin F

CAT: 0926-DAC64199-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-DAC64199-01Size:5 mg

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CAS Number

1253641-99-4

Smiles

C1=CC (=O) C (=CC1=C2C (=C3C=CC (=O) C (=C3) [N+] (=O) [O-]) C (=NC2=O) [NH2+]O) N (O) O

Molecular Formula

C16H11N4O8+

Molecular Weight

387.28 g/mol

Controlled

Chemical Information

[4-[3-(Dihydroxyamino)-4-oxocyclohexa-2,5-dien-1-ylidene]-3-(3-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-oxopyrrol-2-yl]-hydroxyazanium

CAS Number	1253641-99-4
PubChem CID	101523275
IUPAC Name	[4-[3-(dihydroxyamino)-4-oxocyclohexa-2,5-dien-1-ylidene]-3-(3-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)-5-oxopyrrol-2-yl]-hydroxyazanium
Molecular Formula	C16H11N4O8+
Molecular Weight	387.28
XLogP	-0.2
Topological Polar Surface Area	190
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	28
Formal Charge	1
Complexity	1050

SMILES

C1=CC(=O)C(=CC1=C2C(=C3C=CC(=O)C(=C3)[N+](=O)[O-])C(=NC2=O)[NH2+]O)N(O)O

InChI

InChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,24,27-28H,(H,17,18,23)/p+1

InChIKey

QATRNFDNNKGMCQ-UHFFFAOYSA-O

Chemical Structure

2D Structure

CAS: 1253641-99-4

CID: 101523275

Formula: C16H11N4O8+

MW: 387.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	387.28
XLogP3	-0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	387.05768832
Monoisotopic Mass	387.05768832
Topological Polar Surface Area	190 Å²
Heavy Atom Count	28
Formal Charge	1
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes